N-(2-methoxyethyl)-1-[1-(3-phenylpropanoyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 545898
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CN(C(=O)CCc2ccccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-28-13-11-21-20(27)18-15-25(23-22-18)17-8-5-12-24(14-17)19(26)10-9-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,21,27)
• InChIKey: KPKFAEQYAGKBRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4234326
• LogD (pH = 7.4): 1.4234135
• Log P: 1.4234331
• 摩尔折射率: 116.7894 cm^3
• 极化性: 40.15963 Å^3
• 极化表面积: 89.35 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: 1.27
• LOG S: -4.37
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7