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

• ChemBase编号: 602319
• 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)C1CN(C(C)C)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-16(2)24-11-6-9-18(14-24)20(26)21-13-19-23-22-15-25(19)12-10-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3,(H,21,26)
• InChIKey: UHCCSXSTGWTOHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.625156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8548524
• LogD (pH = 7.4): -0.69651
• Log P: 1.5648323
• 摩尔折射率: 105.4772 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: 1.98
• LOG S: -3.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7