2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase编号: 728608
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)C2N(C(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)N1CCCC1C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-22-15-6-3-2-5-14(15)21-17(22)13-8-11-23(12-9-13)18(25)16-7-4-10-24(16)19(20)26/h2-3,5-6,13,16H,4,7-12H2,1H3,(H2,20,26)
• InChIKey: BUVCAWFWVLXGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[4-(1-methyl-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• 别名: 2-{[4-(1-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.560144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5623143
• LogD (pH = 7.4): 0.7198947
• Log P: 0.722366
• 摩尔折射率: 97.9666 cm^3
• 极化性: 38.755917 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 2