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

• ChemBase编号: 692563
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-24-20(13-15-23-24)21(26)25-16-8-14-22(17-25,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-13,15H,8,14,16-17H2,1H3
• InChIKey: NOSQMZFOLOTKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3,3-diphenylpiperidine
• IUPAC传统名: 1-(2-methylpyrazole-3-carbonyl)-3,3-diphenylpiperidine
• 别名: 1-[(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): 3.4800322
• LogD (pH = 7.4): 3.480047
• Log P: 3.4800472
• 摩尔折射率: 125.4068 cm^3
• 极化性: 39.411964 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: 2.22
• LOG S: -5.25
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3