3-[1-(1-methylpiperidin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 696379
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(n(nc1c1ccncc1)C1CCN(CC1)C)C1CN(C(=O)N)CCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1C1CCCN(C1)C(=O)N)c1ccncc1
• InChI: InChI=1S/C19H27N7O/c1-24-11-6-16(7-12-24)26-18(15-3-2-10-25(13-15)19(20)27)22-17(23-26)14-4-8-21-9-5-14/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3,(H2,20,27)
• InChIKey: UWKGXAQGIBIYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methylpiperidin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(1-methylpiperidin-4-yl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: 3-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.568539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5200188
• LogD (pH = 7.4): -0.809271
• Log P: 0.649605
• 摩尔折射率: 125.8017 cm^3
• 极化性: 40.06743 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.18
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3