1-(2-fluoro-4-methylbenzoyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 606765
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(cc(cc2)C)F)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H24FN3O/c1-15-4-3-5-18(12-15)20-14-25-26-22(20)17-8-10-27(11-9-17)23(28)19-7-6-16(2)13-21(19)24/h3-7,12-14,17H,8-11H2,1-2H3,(H,25,26)
• InChIKey: ZSGQQOZBXYCRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylbenzoyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2-fluoro-4-methylbenzoyl)-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2-fluoro-4-methylbenzoyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5053625
• LogD (pH = 7.4): 4.505428
• Log P: 4.505429
• 摩尔折射率: 110.7923 cm^3
• 极化性: 42.16902 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.59
• LOG S: -5.02
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3