N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide

• ChemBase编号: 381720
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2C(CCOC)CCCC2)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H32N4O3/c1-19-7-12-25(20(2)16-19)26(32)29-22-17-28-31(18-22)24-10-8-21(9-11-24)27(33)30-14-5-4-6-23(30)13-15-34-3/h7-12,16-18,23H,4-6,13-15H2,1-3H3,(H,29,32)
• InChIKey: AMQRIYSDVKDFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)-2,4-dimethylbenzamide
• 别名: N-[1-(4-{[2-(2-methoxyethyl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.398893
• LogD (pH = 7.4): 4.3989015
• Log P: 4.398902
• 摩尔折射率: 136.6285 cm^3
• 极化性: 51.071224 Å^3
• 极化表面积: 76.46 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: 4.13
• LOG S: -7.04
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6