N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 328417
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C25H31N5O/c31-25(23-20-30(28-27-23)18-10-13-21-11-4-1-5-12-21)26-19-24(22-14-6-2-7-15-22)29-16-8-3-9-17-29/h1-2,4-7,11-12,14-15,20,24H,3,8-10,13,16-19H2,(H,26,31)
• InChIKey: ZDOMLHDYGWJZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-phenyl-2-(1-piperidinyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.707822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0537066
• LogD (pH = 7.4): 3.8243248
• Log P: 4.5913506
• 摩尔折射率: 135.334 cm^3
• 极化性: 47.350742 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9