3-[(3R,4S)-1-(3-chloro-4-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 451537
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C20H29ClN2O4/c1-26-19-5-4-15(13-17(19)21)20(25)23-7-6-18(16(14-23)3-2-10-24)22-8-11-27-12-9-22/h4-5,13,16,18,24H,2-3,6-12,14H2,1H3/t16-,18+/m1/s1
• InChIKey: VEYDIGVIVOQLAO-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-chloro-4-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-chloro-4-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-chloro-4-methoxybenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69366086
• LogD (pH = 7.4): 1.0024871
• Log P: 1.4576997
• 摩尔折射率: 106.2705 cm^3
• 极化性: 41.084595 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.12
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6