2-(2-chlorophenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 715930
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2c(Cl)cccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN5O2/c22-18-8-2-1-7-17(18)12-20(28)26-11-5-6-16(13-26)14-27-15-19(23-24-27)21(29)25-9-3-4-10-25/h1-2,7-8,15-16H,3-6,9-14H2
• InChIKey: XZWMQNGEXYMNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-[(2-chlorophenyl)acetyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3041124
• LogD (pH = 7.4): 2.3041127
• Log P: 2.3041127
• 摩尔折射率: 123.3274 cm^3
• 极化性: 42.459553 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.33
• LOG S: -4.43
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5