1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 820036
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: n1c(N(C)C)ccc(CN2CCC(C(CC(C)C)O)CC2)c1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc(nc1)N(C)C)O)C
• InChI: InChI=1S/C18H31N3O/c1-14(2)11-17(22)16-7-9-21(10-8-16)13-15-5-6-18(19-12-15)20(3)4/h5-6,12,14,16-17,22H,7-11,13H2,1-4H3
• InChIKey: PQVGSDQLQDSVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13579834
• LogD (pH = 7.4): 1.9268217
• Log P: 2.848817
• 摩尔折射率: 93.8206 cm^3
• 极化性: 35.931587 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.58
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6