3-[(3R,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 848912
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)c(nc(cc1)OC)OC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C18H29N3O4/c1-20(2)15-9-10-21(12-13(15)6-5-11-22)18(23)14-7-8-16(24-3)19-17(14)25-4/h7-8,13,15,22H,5-6,9-12H2,1-4H3/t13-,15+/m1/s1
• InChIKey: PAWQBXZZVUDRJT-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5677798
• LogD (pH = 7.4): -1.6056354
• Log P: 0.88572675
• 摩尔折射率: 97.3245 cm^3
• 极化性: 37.16942 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7