N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 457804
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc3c([nH]2)cccc3)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-25(15-20-23-18-9-5-6-10-19(18)24-20)22(28)17-11-12-21(27)26(14-17)13-16-7-3-2-4-8-16/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,23,24)
• InChIKey: SFDBTMZWGXNHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.181382
• LogD (pH = 7.4): 2.304011
• Log P: 2.305878
• 摩尔折射率: 108.0522 cm^3
• 极化性: 43.225555 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5