(1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 393588
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1c(N(C)C)ccc(CN2CC(CC=C)(CO)CCC2)c1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H27N3O/c1-4-8-17(14-21)9-5-10-20(13-17)12-15-6-7-16(18-11-15)19(2)3/h4,6-7,11,21H,1,5,8-10,12-14H2,2-3H3
• InChIKey: FOKAVFGEQJKNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: (3-allyl-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6755043
• LogD (pH = 7.4): 1.0724401
• Log P: 2.2971895
• 摩尔折射率: 89.2184 cm^3
• 极化性: 33.848972 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: 1.96
• LOG S: -1.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6