N-(2-methylpropyl)-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 446855
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H33N5O4/c1-15(2)11-23-22(28)18-14-27(25-24-18)17-7-6-10-26(13-17)12-16-8-9-19(29-3)21(31-5)20(16)30-4/h8-9,14-15,17H,6-7,10-13H2,1-5H3,(H,23,28)
• InChIKey: PVUVJAJUTKHZES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719817
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6724926
• LogD (pH = 7.4): 2.211293
• Log P: 2.4603682
• 摩尔折射率: 129.8982 cm^3
• 极化性: 45.41632 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.21
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5