4-cyclopentyl-N-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 368619
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C18H23N5O2/c1-21-12-19-15-10-13(6-7-16(15)21)20-18(25)22-8-9-23(17(24)11-22)14-4-2-3-5-14/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,20,25)
• InChIKey: XXXHJRZZVGEIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(1-methyl-1,3-benzodiazol-5-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-(1-methyl-1H-benzimidazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.823662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8463253
• LogD (pH = 7.4): 1.1304084
• Log P: 1.1362668
• 摩尔折射率: 95.3427 cm^3
• 极化性: 36.90379 Å^3
• 极化表面积: 70.47 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: 0.56
• LOG S: -2.17
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2