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

• ChemBase编号: 860435
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)N(CC)CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCN(C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)CC
• InChI: InChI=1S/C19H34N6O/c1-4-24(5-2)19(26)25-13-9-16(10-14-25)18-21-20-17(22(18)3)15-23-11-7-6-8-12-23/h16H,4-15H2,1-3H3
• InChIKey: QOFLJJIMPCCGKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76471335
• LogD (pH = 7.4): 0.52812356
• Log P: 0.64693695
• 摩尔折射率: 106.5429 cm^3
• 极化性: 39.904995 Å^3
• 极化表面积: 57.5 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: 2.42
• LOG S: -3.91
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5