N-(2-methyl-1H-1,3-benzodiazol-6-yl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 559354
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C(=O)(N1CCN(CC1)CCN1CCCC1)Nc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCCC1)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H28N6O/c1-15-20-17-5-4-16(14-18(17)21-15)22-19(26)25-12-10-24(11-13-25)9-8-23-6-2-3-7-23/h4-5,14H,2-3,6-13H2,1H3,(H,20,21)(H,22,26)
• InChIKey: FMBQYIFKHQFHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1H-1,3-benzodiazol-6-yl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-methyl-3H-1,3-benzodiazol-5-yl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(2-methyl-1H-benzimidazol-6-yl)-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.340116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2017388
• LogD (pH = 7.4): -1.1616222
• Log P: 1.0056473
• 摩尔折射率: 104.3525 cm^3
• 极化性: 40.59357 Å^3
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 4