N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 365905
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)F)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O2/c23-18-7-4-15(5-8-18)21-17(12-26-27-21)11-25-22(30)16-6-9-20(29)28(13-16)14-19-3-1-2-10-24-19/h1-5,7-8,10,12,16H,6,9,11,13-14H2,(H,25,30)(H,26,27)
• InChIKey: HVRHSDDKNGOXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.245042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6589199
• LogD (pH = 7.4): 1.676499
• Log P: 1.6767281
• 摩尔折射率: 109.7745 cm^3
• 极化性: 42.851227 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.02
• LOG S: -3.8
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6