N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 606606
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c24-21-8-6-19(7-9-21)23-20(15-26-27-23)14-25-22(29)16-28-12-10-18(11-13-28)17-4-2-1-3-5-17/h1-9,15,18H,10-14,16H2,(H,25,29)(H,26,27)
• InChIKey: LXRDOVVGOANKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.32175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3943849
• LogD (pH = 7.4): 3.0951884
• Log P: 3.5605102
• 摩尔折射率: 112.8578 cm^3
• 极化性: 43.988194 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.84
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6