(3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)methanol

• ChemBase编号: 338540
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCC(C(N2CCCC2)C)CC1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C19H28N2O2/c1-15(20-9-2-3-10-20)17-7-11-21(12-8-17)19(23)18-6-4-5-16(13-18)14-22/h4-6,13,15,17,22H,2-3,7-12,14H2,1H3
• InChIKey: PGGSSPDQCIFBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)methanol
• IUPAC传统名: (3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)methanol
• 别名: [3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.833673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6740358
• LogD (pH = 7.4): -1.1385059
• Log P: 1.8136679
• 摩尔折射率: 93.9746 cm^3
• 极化性: 35.94023 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4