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

• ChemBase编号: 413381
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(C)cccc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1C)CN1CCCCC1
• InChI: InChI=1S/C22H31N5O/c1-17-8-4-5-9-19(17)22(28)27-14-10-18(11-15-27)21-24-23-20(25(21)2)16-26-12-6-3-7-13-26/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3
• InChIKey: GOVYCPWBLXPZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• 别名: 1-(2-methylbenzoyl)-4-[4-methyl-5-(piperidin-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): 0.77546006
• LogD (pH = 7.4): 2.068297
• Log P: 2.1871102
• 摩尔折射率: 114.2873 cm^3
• 极化性: 42.537853 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: 2.06
• LOG S: -3.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4