N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 608699
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(ncc(c1)C(NC(=O)C1CCN(CC1)C(C)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(c1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)24-10-8-16(9-11-24)20(26)23-15(3)17-12-22-25(13-17)19-7-5-4-6-18(19)21/h4-7,12-16H,8-11H2,1-3H3,(H,23,26)
• InChIKey: OSRIESRDBVHDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl}-1-isopropylpiperidine-4-carboxamide
• 别名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.92526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5514261
• LogD (pH = 7.4): 0.76505363
• Log P: 2.8229651
• 摩尔折射率: 101.8658 cm^3
• 极化性: 39.320496 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5