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

• ChemBase编号: 737456
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)NCc2ccccc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C21H30N6O/c1-25-19(16-26-11-5-6-12-26)23-24-20(25)18-9-13-27(14-10-18)21(28)22-15-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,22,28)
• InChIKey: UXYVWWRXMJRUNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54081416
• LogD (pH = 7.4): 0.8376805
• Log P: 0.9895494
• 摩尔折射率: 112.1606 cm^3
• 极化性: 42.12566 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.85
• LOG S: -3.57
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5