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

• ChemBase编号: 509558
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)NCC)CCC1)C
• Canonical SMILES: CCNC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H30N6O/c1-3-18-17(24)23-11-7-8-14(12-23)16-20-19-15(21(16)2)13-22-9-5-4-6-10-22/h14H,3-13H2,1-2H3,(H,18,24)
• InChIKey: KEYFVJPZUZZFAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.967023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.188138
• LogD (pH = 7.4): 0.103835575
• Log P: 0.22236039
• 摩尔折射率: 96.7436 cm^3
• 极化性: 36.228176 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.54
• LOG S: -2.95
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4