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

• ChemBase编号: 720066
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2N(C(=O)N)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H25N5O2/c1-12-4-2-5-14-16(12)22-17(21-14)13-7-10-23(11-8-13)18(25)15-6-3-9-24(15)19(20)26/h2,4-5,13,15H,3,6-11H2,1H3,(H2,20,26)(H,21,22)
• InChIKey: YTUUQHZFJYYRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.264912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6566649
• LogD (pH = 7.4): 1.0048885
• Log P: 1.0121113
• 摩尔折射率: 98.1111 cm^3
• 极化性: 38.7589 Å^3
• 极化表面积: 95.32 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: 2
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2