N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 650128
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(NC(=O)CCC(=O)NCCN2C(CO)CCCC2)c(C(C)C)cccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(2)18-8-3-4-9-19(18)23-21(27)11-10-20(26)22-12-14-24-13-6-5-7-17(24)15-25/h3-4,8-9,16-17,25H,5-7,10-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: OBRGXLNVDJQTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(2-isopropylphenyl)succinamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(2-isopropylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.139774
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7539577
• LogD (pH = 7.4): 1.0191673
• Log P: 1.9362372
• 摩尔折射率: 108.8476 cm^3
• 极化性: 41.696774 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9