1-(2-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase编号: 593533
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C20H28N6O/c1-16-5-2-3-6-17(16)19-7-4-10-26(19)20(27)18-15-25(23-22-18)14-13-24-11-8-21-9-12-24/h2-3,5-6,15,19,21H,4,7-14H2,1H3
• InChIKey: UQFIELBZFYRJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC传统名: 1-(2-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• 别名: 1-[2-(4-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2563115
• LogD (pH = 7.4): 0.06608737
• Log P: 1.890248
• 摩尔折射率: 117.4577 cm^3
• 极化性: 40.390408 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.38
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5