(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 620572
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H29N3O2/c1-14-12-20(9-7-17(14,21)8-10-22-4)13-15-5-6-16(18-11-15)19(2)3/h5-6,11,14,21H,7-10,12-13H2,1-4H3/t14-,17-/m1/s1
• InChIKey: GDLXZLPDEUQBCR-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6764209
• LogD (pH = 7.4): 0.107301705
• Log P: 1.1336076
• 摩尔折射率: 91.1251 cm^3
• 极化性: 34.771976 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.95
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6