1-[2-(3-fluorophenyl)ethyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 640814
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1cc(F)ccc1)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H29FN4O2/c1-16(2)27(14-18-12-24-25(3)13-18)22(29)19-7-8-21(28)26(15-19)10-9-17-5-4-6-20(23)11-17/h4-6,11-13,16,19H,7-10,14-15H2,1-3H3
• InChIKey: FUMLEVYYKBEBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1891685
• LogD (pH = 7.4): 2.1892483
• Log P: 2.1892493
• 摩尔折射率: 121.7245 cm^3
• 极化性: 41.952644 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6