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

• ChemBase编号: 421678
• 分子式: C20H32N2O4S
• 平均质量: 396.54408
• 单一同位素质量: 396.20827851
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H32N2O4S/c1-27(24,25)19-6-4-17(5-7-19)15-21-9-8-20(18(16-21)3-2-12-23)22-10-13-26-14-11-22/h4-7,18,20,23H,2-3,8-16H2,1H3/t18-,20+/m1/s1
• InChIKey: MOQDIAAHCNEGBK-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-methanesulfonylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(4-methanesulfonylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[4-(methylsulfonyl)benzyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.785118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4268913
• LogD (pH = 7.4): -0.4524983
• Log P: 0.49503908
• 摩尔折射率: 108.677 cm^3
• 极化性: 43.154266 Å^3
• 极化表面积: 70.08 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: -0.48
• LOG S: -0.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7