1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3,3-diphenylpiperidine

• ChemBase编号: 837530
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22ClN3O/c1-25-20(19(23)15-24-25)21(27)26-14-8-13-22(16-26,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,15H,8,13-14,16H2,1H3
• InChIKey: VVWBQPQLZSTYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3,3-diphenylpiperidine
• IUPAC传统名: 1-(4-chloro-2-methylpyrazole-3-carbonyl)-3,3-diphenylpiperidine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0840898
• LogD (pH = 7.4): 4.0840917
• Log P: 4.0840917
• 摩尔折射率: 130.2116 cm^3
• 极化性: 41.310436 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -6.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3