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

• ChemBase编号: 592527
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)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(cc1)N1CCCC1
• InChI: InChI=1S/C21H33N3O2/c1-22(2)20-11-14-24(16-18(20)6-5-15-25)21(26)17-7-9-19(10-8-17)23-12-3-4-13-23/h7-10,18,20,25H,3-6,11-16H2,1-2H3/t18-,20+/m1/s1
• InChIKey: ZDOMPMZYKYTQAX-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(4-pyrrolidin-1-ylbenzoyl)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): -1.7154322
• LogD (pH = 7.4): -0.74776506
• Log P: 1.743668
• 摩尔折射率: 107.8976 cm^3
• 极化性: 40.76774 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: 0.83
• LOG S: -2.53
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6