N'-(3-chloro-4-methylphenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanediamide

• ChemBase编号: 753823
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(CC(=O)NCCN1C(CO)CCCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H26ClN3O3/c1-13-5-6-14(10-16(13)19)21-18(25)11-17(24)20-7-9-22-8-3-2-4-15(22)12-23/h5-6,10,15,23H,2-4,7-9,11-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: RIFAFMJOHUEKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-methylphenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanediamide
• IUPAC传统名: N'-(3-chloro-4-methylphenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanediamide
• 别名: N-(3-chloro-4-methylphenyl)-N'-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.151795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8426102
• LogD (pH = 7.4): 0.9290892
• Log P: 1.8760599
• 摩尔折射率: 99.9536 cm^3
• 极化性: 38.07182 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7