1-(cyclohexylmethyl)-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 560598
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(cnn2)CCCOC)C1)CC1CCCCC1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H33N5O3/c1-28-11-5-10-24-15-22-23-18(24)12-21-20(27)17-8-9-19(26)25(14-17)13-16-6-3-2-4-7-16/h15-17H,2-14H2,1H3,(H,21,27)
• InChIKey: YPMGKDCJRUMOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4497795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04643627
• LogD (pH = 7.4): -0.04631953
• Log P: -0.046317693
• 摩尔折射率: 108.2216 cm^3
• 极化性: 41.02553 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.72
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8