2-(2-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 515795
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2c(OCCO)cccc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N3O2/c26-12-13-27-21-10-4-1-7-18(21)16-25-11-5-6-17(15-25)14-22-23-19-8-2-3-9-20(19)24-22/h1-4,7-10,17,26H,5-6,11-16H2,(H,23,24)
• InChIKey: OWQSFKVZXKNCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 12.516446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6752851
• LogD (pH = 7.4): 1.3944888
• Log P: 3.0124495
• 摩尔折射率: 107.0017 cm^3
• 极化性: 42.853374 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.21
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7