5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 588893
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27N3O2/c1-18-8-5-6-10-20(18)14-13-19-9-7-15-26(17-19)24(29)22-16-23(28)27(25-22)21-11-3-2-4-12-21/h2-6,8,10-12,16,19,25H,7,9,13-15,17H2,1H3
• InChIKey: NXOKEOSIXLUSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2-phenyl-1H-pyrazol-3-one
• 别名: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.014562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5589764
• LogD (pH = 7.4): 2.8972251
• Log P: 4.0945425
• 摩尔折射率: 126.1886 cm^3
• 极化性: 43.70874 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.59
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 5