1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 514308
• 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)Cc2ccc(cc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-17-5-7-18(8-6-17)15-21(28)27-13-9-19(10-14-27)22-24-23-20(25(22)2)16-26-11-3-4-12-26/h5-8,19H,3-4,9-16H2,1-2H3
• InChIKey: DVKIZNOAWAOOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethanone
• 别名: 1-[(4-methylphenyl)acetyl]-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): 0.19234343
• LogD (pH = 7.4): 1.5708381
• Log P: 1.722707
• 摩尔折射率: 113.7377 cm^3
• 极化性: 42.753723 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5