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

• ChemBase编号: 406840
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2cc(c(cc2)OC)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H31N5O4/c1-15(2)12-23-22(29)18-14-27(25-24-18)17-6-5-9-26(13-17)21(28)11-16-7-8-19(30-3)20(10-16)31-4/h7-8,10,14-15,17H,5-6,9,11-13H2,1-4H3,(H,23,29)
• InChIKey: PXRIHYREBRJWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-3-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(3,4-dimethoxyphenyl)acetyl]-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): 1.9548002
• LogD (pH = 7.4): 1.9547821
• Log P: 1.9548006
• 摩尔折射率: 127.8155 cm^3
• 极化性: 44.51635 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.77
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5