N-{[(3S,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]methyl}acetamide

• ChemBase编号: 748625
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C[C@H]([C@H](CNC(=O)C)CC1)O)Cc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CC[C@H]([C@@H](C1)O)CNC(=O)C
• InChI: InChI=1S/C17H25ClN2O3/c1-3-23-17-5-4-13(8-15(17)18)10-20-7-6-14(16(22)11-20)9-19-12(2)21/h4-5,8,14,16,22H,3,6-7,9-11H2,1-2H3,(H,19,21)/t14-,16+/m0/s1
• InChIKey: OUWZEDKAWLVXLF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[(3S,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]methyl}acetamide
• 别名: N-{[(3S*,4S*)-1-(3-chloro-4-ethoxybenzyl)-3-hydroxypiperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.450763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.688041
• LogD (pH = 7.4): 0.8902622
• Log P: 1.1751022
• 摩尔折射率: 91.5236 cm^3
• 极化性: 35.78785 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.66
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6