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

• ChemBase编号: 581283
• 分子式: C20H27N5O5
• 平均质量: 417.45888
• 单一同位素质量: 417.20121899
• SMILES: c1(nnn(c1)C1CN(C(=O)c2c(cc(cc2)OC)OC)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C20H27N5O5/c1-28-10-8-21-19(26)17-13-25(23-22-17)14-5-4-9-24(12-14)20(27)16-7-6-15(29-2)11-18(16)30-3/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,21,26)
• InChIKey: VNCFHVXWXSKVTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.68335605
• LogD (pH = 7.4): 0.6833369
• Log P: 0.6833565
• 摩尔折射率: 121.0634 cm^3
• 极化性: 41.376408 Å^3
• 极化表面积: 107.81 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: 8
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.06
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 5