(1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase ID: 443953
• Molecular Formular: C29H32N4O2S
• Molecular Mass: 500.65498
• Monoisotopic Mass: 500.22459728
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1)c1cnccc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C29H32N4O2S/c1-31(22-27-19-24-5-2-3-7-28(24)36-27)21-23-8-10-26(11-9-23)35-18-17-32-13-15-33(16-14-32)29(34)25-6-4-12-30-20-25/h2-12,19-20H,13-18,21-22H2,1H3
• InChIKey: PNZYCSVBZUKQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• Synonyms: (1-benzothien-2-ylmethyl)methyl(4-{2-[4-(3-pyridinylcarbonyl)-1-piperazinyl]ethoxy}benzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.105721526
• LogD (pH = 7.4): 2.751257
• Log P: 4.219069
• Molar Refractivity: 145.6547 cm^3
• Polarizability: 57.20691 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.49
• LOG S: -3.73
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9