N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 591693
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c([nH]c2c1cc(C(=O)NCCN1CC(C(=O)N)CCC1)cc2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H23N5O2/c1-11-20-14-5-4-12(9-15(14)21-11)17(24)19-6-8-22-7-2-3-13(10-22)16(18)23/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: CSIYFHKQPKNGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213414
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9687526
• LogD (pH = 7.4): -0.9447365
• Log P: -0.102394894
• 摩尔折射率: 91.4535 cm^3
• 极化性: 35.978615 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.2
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5