4-(4-chlorophenyl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}butanamide

• ChemBase编号: 566984
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(CC(CO)CCC1)CCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H27ClN2O2/c19-17-8-6-15(7-9-17)3-1-5-18(23)20-10-12-21-11-2-4-16(13-21)14-22/h6-9,16,22H,1-5,10-14H2,(H,20,23)
• InChIKey: FZBUQCFLVGVCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-{2-[3-(hydroxymethyl)-1-piperidinyl]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.037798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34652168
• LogD (pH = 7.4): 1.4258765
• Log P: 2.3597713
• 摩尔折射率: 94.5539 cm^3
• 极化性: 36.914444 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8