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

• ChemBase编号: 409037
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(COC)CCC2)CC1)C(=O)NCC(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C19H31N5O3/c1-14(2)11-20-17(25)16-12-24(22-21-16)15-5-9-23(10-6-15)18(26)19(13-27-3)7-4-8-19/h12,14-15H,4-11,13H2,1-3H3,(H,20,25)
• InChIKey: ABIKOGGQKSVQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.121134
• LogD (pH = 7.4): 1.1211165
• Log P: 1.1211349
• 摩尔折射率: 113.4151 cm^3
• 极化性: 39.068367 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.47
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7