(4-{[1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 583419
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(C2CCN(CC2)CC)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H30N2O/c1-2-20-10-8-19(9-11-20)21-12-7-18(14-21)13-16-3-5-17(15-22)6-4-16/h3-6,18-19,22H,2,7-15H2,1H3
• InChIKey: ASXDGIQCOGDUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.257196
• LogD (pH = 7.4): -1.1558375
• Log P: 2.1555767
• 摩尔折射率: 93.7123 cm^3
• 极化性: 36.431126 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5