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

• ChemBase编号: 453040
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C25H29N5O/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/h1-2,4-7,10-15,20,24H,3,8-9,16-19H2,(H,26,31)/b13-10+
• InChIKey: DNSCXIHZBJSGPH-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.699372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9317385
• LogD (pH = 7.4): 3.7022629
• Log P: 4.468036
• 摩尔折射率: 136.2966 cm^3
• 极化性: 47.344273 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8