N-(3-chloro-4-methylphenyl)-N'-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}propanediamide

• ChemBase编号: 743162
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: C(=O)(CC(=O)NC[C@H]1[C@H](O)CNCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)C)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H22ClN3O3/c1-10-2-3-12(6-13(10)17)20-16(23)7-15(22)19-8-11-4-5-18-9-14(11)21/h2-3,6,11,14,18,21H,4-5,7-9H2,1H3,(H,19,22)(H,20,23)/t11-,14+/m0/s1
• InChIKey: IQSXVPAVFRDXLG-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-N'-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}propanediamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-N'-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}propanediamide
• 别名: N-(3-chloro-4-methylphenyl)-N'-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.139764
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.4519281
• LogD (pH = 7.4): -1.295861
• Log P: 0.7083962
• 摩尔折射率: 90.0671 cm^3
• 极化性: 34.40529 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.34
• LOG S: -3.28
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5