3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 393093
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C23H31N3O3/c1-6-8-19-13-20(25(4)24-19)23(28)26-10-7-9-17(14-26)21(27)18-11-15(2)22(29-5)16(3)12-18/h11-13,17H,6-10,14H2,1-5H3
• InChIKey: DDXMRRLZQCRYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.626656
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7479134
• LogD (pH = 7.4): 3.7480016
• Log P: 3.7480028
• 摩尔折射率: 126.1207 cm^3
• 极化性: 43.20093 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.67
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3