2-(4-fluorophenyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 793338
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H26FN3O/c1-14(2)12-17-13-19(23(3)22-17)20(25)24-11-5-4-6-18(24)15-7-9-16(21)10-8-15/h7-10,13-14,18H,4-6,11-12H2,1-3H3
• InChIKey: BCWOEDMZIQMFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 2-(4-fluorophenyl)-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.959818
• LogD (pH = 7.4): 3.9599004
• Log P: 3.9599016
• 摩尔折射率: 108.7199 cm^3
• 极化性: 36.751488 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4