N-[(2-fluorophenyl)methyl]-3-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 782402
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H27FN4O2/c26-22-10-3-1-8-20(22)17-27-24(31)13-12-19-7-5-15-29(18-19)25(32)21-9-2-4-11-23(21)30-16-6-14-28-30/h1-4,6,8-11,14,16,19H,5,7,12-13,15,17-18H2,(H,27,31)
• InChIKey: AIRITFNVRYJIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[2-(pyrazol-1-yl)benzoyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[2-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.809456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4251432
• LogD (pH = 7.4): 3.425199
• Log P: 3.4251997
• 摩尔折射率: 122.3204 cm^3
• 极化性: 46.54116 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7