N-[3-(3-fluorophenyl)phenyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 440830
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C26H31FN4O/c1-18(2)13-24-16-25(30-29-24)17-31-11-9-19(10-12-31)26(32)28-23-8-4-6-21(15-23)20-5-3-7-22(27)14-20/h3-8,14-16,18-19H,9-13,17H2,1-2H3,(H,28,32)(H,29,30)
• InChIKey: NGLJQATVGJEMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.758157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.247633
• LogD (pH = 7.4): 4.7950315
• Log P: 5.0513096
• 摩尔折射率: 128.601 cm^3
• 极化性: 49.50442 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.92
• LOG S: -6.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6