3-(3,4-dimethoxybenzoyl)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 628645
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C26H31N3O3/c1-17-7-8-18(2)22(12-17)25-21(14-27-28-25)16-29-11-5-6-20(15-29)26(30)19-9-10-23(31-3)24(13-19)32-4/h7-10,12-14,20H,5-6,11,15-16H2,1-4H3,(H,27,28)
• InChIKey: CCCBLTHTJWAVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: (3,4-dimethoxyphenyl)(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 14.4828205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.342123
• LogD (pH = 7.4): 4.1159024
• Log P: 4.9466596
• 摩尔折射率: 128.1061 cm^3
• 极化性: 49.998566 Å^3
• 极化表面积: 67.45 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: 4.63
• LOG S: -4.14
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5