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

• ChemBase编号: 699665
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(nnn(c1)C1CN(C(=O)c2c(cc(cc2)OC)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H29N5O4/c1-14(2)11-22-20(27)18-13-26(24-23-18)15-6-5-9-25(12-15)21(28)17-8-7-16(29-3)10-19(17)30-4/h7-8,10,13-15H,5-6,9,11-12H2,1-4H3,(H,22,27)
• InChIKey: MHKYDKHHCILAHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9746348
• LogD (pH = 7.4): 1.9746168
• Log P: 1.9746352
• 摩尔折射率: 123.7641 cm^3
• 极化性: 42.474995 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.97
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4