[(3S,5R)-1-(4-chlorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 697011
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H27ClN2O3/c1-20(7-8-24-2)10-14-9-15(13-22)12-21(11-14)18(23)16-3-5-17(19)6-4-16/h3-6,14-15,22H,7-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YDUUFLQGULUCQF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(4-chlorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(4-chlorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(4-chlorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9632292
• LogD (pH = 7.4): -0.47578517
• Log P: 1.327122
• 摩尔折射率: 97.2499 cm^3
• 极化性: 37.413853 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7