(4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 619624
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C1([C@](CCN(C1)Cc1cnc(N(C)C)cc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H29N3O2/c1-16(2)12-20(9-8-17(16,21)13-22-5)11-14-6-7-15(18-10-14)19(3)4/h6-7,10,21H,8-9,11-13H2,1-5H3/t17-/m1/s1
• InChIKey: JRZNKGMBJOOIFP-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.5484085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1041883
• LogD (pH = 7.4): 0.68798983
• Log P: 1.5659995
• 摩尔折射率: 90.6026 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.39
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5