1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluoro-4-phenylbenzoyl)piperidine

• ChemBase编号: 571359
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H26FN3O/c1-2-28-16-18(14-26-28)15-27-12-6-9-21(17-27)24(29)20-10-11-22(23(25)13-20)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16,21H,2,6,9,12,15,17H2,1H3
• InChIKey: ZKWMVQGOWBUZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(3-fluoro-4-phenylbenzoyl)piperidine
• 别名: {1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 16.322716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5372548
• LogD (pH = 7.4): 4.1500497
• Log P: 4.472495
• 摩尔折射率: 125.6503 cm^3
• 极化性: 44.68321 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5