1-cyclopentyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 488935
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)C1CN(C(=O)CC1)C1CCCC1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C22H27FN4O2/c1-26(13-17-12-24-25-21(17)15-6-9-18(23)10-7-15)22(29)16-8-11-20(28)27(14-16)19-4-2-3-5-19/h6-7,9-10,12,16,19H,2-5,8,11,13-14H2,1H3,(H,24,25)
• InChIKey: NNVPQNMEASXHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.496814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6667116
• LogD (pH = 7.4): 2.666832
• Log P: 2.6668336
• 摩尔折射率: 109.1509 cm^3
• 极化性: 42.63422 Å^3
• 极化表面积: 69.3 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: 2.08
• LOG S: -3.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5