1-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 816590
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-31-22-9-7-19(8-10-22)17-29-18-23(26-27-29)24(30)25-13-16-28-14-11-21(12-15-28)20-5-3-2-4-6-20/h2-10,18,21H,11-17H2,1H3,(H,25,30)
• InChIKey: QPFGZBKUFBHCLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9006835
• LogD (pH = 7.4): 2.660972
• Log P: 3.3370323
• 摩尔折射率: 132.802 cm^3
• 极化性: 46.17867 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.13
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7