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

• ChemBase编号: 484211
• 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(c(OC)ccc2)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H29N5O4/c1-14(2)11-22-20(27)17-13-26(24-23-17)15-7-6-10-25(12-15)21(28)16-8-5-9-18(29-3)19(16)30-4/h5,8-9,13-15H,6-7,10-12H2,1-4H3,(H,22,27)
• InChIKey: RHBWJVLOFDZKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,3-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: 42.477047 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: 1.27
• LOG S: -4.8
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4