N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(2-phenylethyl)piperazine-1-carboxamide

• ChemBase编号: 681991
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1nc2c(n1C)ccc(NC(=O)N1CCN(CC1)CCc1ccccc1)c2
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccc1)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C20H24N6O/c1-24-19-8-7-17(15-18(19)22-23-24)21-20(27)26-13-11-25(12-14-26)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,21,27)
• InChIKey: GTPOMEFRWOTXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(2-phenylethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(1-methyl-1,2,3-benzotriazol-5-yl)-4-(2-phenylethyl)piperazine-1-carboxamide
• 别名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(2-phenylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.824566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84830713
• LogD (pH = 7.4): 2.3874247
• Log P: 2.636729
• 摩尔折射率: 118.0249 cm^3
• 极化性: 41.07231 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4