2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 842329
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(Cc2c(OCCO)cccc2)CC(N2CCCC2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N2O2/c21-12-13-22-18-8-2-1-6-16(18)14-19-9-5-7-17(15-19)20-10-3-4-11-20/h1-2,6,8,17,21H,3-5,7,9-15H2
• InChIKey: HNTJRNDZXCJTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6977894
• LogD (pH = 7.4): -0.5362409
• Log P: 1.9568758
• 摩尔折射率: 90.1275 cm^3
• 极化性: 35.32072 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6