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

• ChemBase编号: 462803
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c(C)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1C)CN1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-8-3-4-10-18(16)21(27)26-13-7-9-17(14-26)20-23-22-19(24(20)2)15-25-11-5-6-12-25/h3-4,8,10,17H,5-7,9,11-15H2,1-2H3
• InChIKey: WKFVWVZYULBTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• 别名: 1-(2-methylbenzoyl)-3-[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): 0.36924836
• LogD (pH = 7.4): 1.7469369
• Log P: 1.8984491
• 摩尔折射率: 109.5323 cm^3
• 极化性: 40.696392 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: 1.54
• LOG S: -3.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4