3-[(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 684696
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C21H32ClN3O2/c1-23(2)19-9-12-25(15-17(19)6-5-13-26)21(27)16-7-8-20(18(22)14-16)24-10-3-4-11-24/h7-8,14,17,19,26H,3-6,9-13,15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: JYHLQVHVKWJBBY-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1057967
• LogD (pH = 7.4): -0.14364955
• Log P: 2.3477128
• 摩尔折射率: 112.7024 cm^3
• 极化性: 42.64433 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6