3-(4-methoxy-3,5-dimethylbenzoyl)-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 474605
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H27N3O3/c1-17-13-21(14-18(2)24(17)31-3)23(29)20-8-5-11-27(16-20)25(30)19-7-4-9-22(15-19)28-12-6-10-26-28/h4,6-7,9-10,12-15,20H,5,8,11,16H2,1-3H3
• InChIKey: JTFLBPGBWGXRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.627262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2094283
• LogD (pH = 7.4): 4.2094846
• Log P: 4.2094855
• 摩尔折射率: 121.8821 cm^3
• 极化性: 46.25155 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.84
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4