3-[(3R,4S)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 652278
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)c2ccc(N(CCO)C)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)N(CCO)C
• InChI: InChI=1S/C20H33N3O3/c1-21(2)19-10-11-23(15-17(19)5-4-13-24)20(26)16-6-8-18(9-7-16)22(3)12-14-25/h6-9,17,19,24-25H,4-5,10-15H2,1-3H3/t17-,19+/m1/s1
• InChIKey: IQZVWPHYRLKIOS-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.553594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8058288
• LogD (pH = 7.4): -1.8435948
• Log P: 0.6477685
• 摩尔折射率: 106.6489 cm^3
• 极化性: 40.276577 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8