[4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 583508
• Molecular Formular: C22H36N2O2S
• Molecular Mass: 392.59844
• Monoisotopic Mass: 392.2497494
• SMILES: s1c(ccc1CN1CCC(CC2OCCCC2)(CC1)CO)CN1CCCC1
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(s1)CN1CCCC1)CC1CCCCO1
• InChI: InChI=1S/C22H36N2O2S/c25-18-22(15-19-5-1-4-14-26-19)8-12-24(13-9-22)17-21-7-6-20(27-21)16-23-10-2-3-11-23/h6-7,19,25H,1-5,8-18H2
• InChIKey: ONVCRYYDCOZBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl]methanol
• Synonyms: [1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8234093
• LogD (pH = 7.4): 0.4700019
• Log P: 3.0249686
• Molar Refractivity: 113.3919 cm^3
• Polarizability: 44.30206 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -2.74
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7