1-ethyl-3-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 528181
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1)CNC(=O)C1(CN(CCC1)CC)C)CCc1ccccc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-3-24-12-7-11-20(2,15-24)19(26)21-14-18-23-22-16-25(18)13-10-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,21,26)
• InChIKey: IOCTXVWFGZJIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.53956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7185845
• LogD (pH = 7.4): -0.5746812
• Log P: 1.7042716
• 摩尔折射率: 105.5594 cm^3
• 极化性: 39.801907 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7