1-(cyclohexylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 353586
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc3c([nH]2)cc(cc3)OC)C1)CC1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c1-29-17-8-9-18-19(11-17)25-20(24-18)12-23-22(28)16-7-10-21(27)26(14-16)13-15-5-3-2-4-6-15/h8-9,11,15-16H,2-7,10,12-14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: ORIRMRZKYUAWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.412786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7086272
• LogD (pH = 7.4): 1.920899
• Log P: 1.9245306
• 摩尔折射率: 109.6187 cm^3
• 极化性: 43.898262 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.76
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5