1-benzoyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 606244
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccccc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-23-18(15-24-11-5-6-12-24)21-22-19(23)16-9-13-25(14-10-16)20(26)17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3
• InChIKey: HWVSTORJROMWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-benzoyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-benzoyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30124345
• LogD (pH = 7.4): 1.0772513
• Log P: 1.2291203
• 摩尔折射率: 104.6451 cm^3
• 极化性: 38.93156 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4