3-(2,4-dimethoxybenzoyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 633753
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)OC)OC)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C21H27N3O4/c1-4-11-24-18(9-10-22-24)21(26)23-12-5-6-15(14-23)20(25)17-8-7-16(27-2)13-19(17)28-3/h7-10,13,15H,4-6,11-12,14H2,1-3H3
• InChIKey: SQIYKXJRTXSTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-(2-propylpyrazole-3-carbonyl)piperidine
• 别名: (2,4-dimethoxyphenyl){1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.103432
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1663306
• LogD (pH = 7.4): 2.1663442
• Log P: 2.1663444
• 摩尔折射率: 117.9547 cm^3
• 极化性: 40.449867 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 1.34
• LOG S: -3.15
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7