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

• ChemBase编号: 636941
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C26H31FN4O2/c1-18(2)15-21-16-22(30-29-21)17-31-13-11-19(12-14-31)26(32)28-20-7-9-23(10-8-20)33-25-6-4-3-5-24(25)27/h3-10,16,18-19H,11-15,17H2,1-2H3,(H,28,32)(H,29,30)
• InChIKey: YBFGHZKOQAYBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0912776
• LogD (pH = 7.4): 4.643717
• Log P: 4.9043717
• 摩尔折射率: 129.7056 cm^3
• 极化性: 48.878056 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.87
• LOG S: -5.94
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7