N-(1-methyl-1H-1,3-benzodiazol-6-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 849643
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)Nc1cc2n(cnc2cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C21H25N5O2/c1-24-16-22-19-8-7-17(15-20(19)24)23-21(27)26-11-9-25(10-12-26)13-14-28-18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,23,27)
• InChIKey: GSXLZNRTINMTSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7962984
• LogD (pH = 7.4): 2.2429075
• Log P: 2.3258662
• 摩尔折射率: 109.8006 cm^3
• 极化性: 42.700283 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5