1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 756998
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(N(C)C)ccc(CN2CC(CN3CCCC3)(O)CCC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-20(2)17-7-6-16(12-19-17)13-22-11-5-8-18(23,15-22)14-21-9-3-4-10-21/h6-7,12,23H,3-5,8-11,13-15H2,1-2H3
• InChIKey: PXUXFDVACMMBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2265298
• LogD (pH = 7.4): -1.0970726
• Log P: 1.5231447
• 摩尔折射率: 96.1391 cm^3
• 极化性: 36.723663 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.91
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5