3-(4-methylphenoxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 444188
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O2/c1-17-5-9-20(10-6-17)22-14-23(26-25-22)24(28)27-13-3-4-19(15-27)16-29-21-11-7-18(2)8-12-21/h5-12,14,19H,3-4,13,15-16H2,1-2H3,(H,25,26)
• InChIKey: RGRDWLRRMSXQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-1-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.070475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7096972
• LogD (pH = 7.4): 4.7088065
• Log P: 4.7097106
• 摩尔折射率: 116.0447 cm^3
• 极化性: 45.061222 Å^3
• 极化表面积: 58.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.19
• 极化表面积: 58.22 Å^2