6-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 654935
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3/c1-13-12-20(9-7-17(13,22)8-10-23-4)15-6-5-14(11-18-15)16(21)19(2)3/h5-6,11,13,22H,7-10,12H2,1-4H3/t13-,17-/m1/s1
• InChIKey: PXGGHEAZAYNNSS-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.404094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40309325
• LogD (pH = 7.4): 0.48898163
• Log P: 0.4902033
• 摩尔折射率: 91.4542 cm^3
• 极化性: 34.26065 Å^3
• 极化表面积: 65.9 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: -0.13
• LOG S: -2.74
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5