6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 744149
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O4/c1-22(2)20(25)14-4-6-19(21-10-14)23-8-7-15(16(24)11-23)13-3-5-17-18(9-13)27-12-26-17/h3-6,9-10,15-16,24H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: SLIBAUXFWMLBNM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.454679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5702252
• LogD (pH = 7.4): 1.6523771
• Log P: 1.65354
• 摩尔折射率: 101.352 cm^3
• 极化性: 38.19358 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 3