2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-[3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 379070
• Molecular Formular: C32H36N4O3S
• Molecular Mass: 556.71824
• Monoisotopic Mass: 556.25081203
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCN(c3ncccc3)CC2)c(OCC(=O)N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C32H36N4O3S/c37-21-24-6-5-13-36(19-24)32(38)22-39-29-11-10-25(28-23-40-30-8-2-1-7-27(28)30)18-26(29)20-34-14-16-35(17-15-34)31-9-3-4-12-33-31/h1-4,7-12,18,23-24,37H,5-6,13-17,19-22H2
• InChIKey: YJQBEPAGHBUBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-[3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(4-(1-benzothien-3-yl)-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)acetyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.237049
• LogD (pH = 7.4): 4.0145736
• Log P: 4.333856
• Molar Refractivity: 160.3891 cm^3
• Polarizability: 63.806633 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.26
• LOG S: -6.64
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 8