4-fluoro-N-[(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 394342
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C24H27FN4O/c1-18-5-10-23(29-13-3-11-27-29)21(14-18)17-28-12-2-4-19(16-28)15-26-24(30)20-6-8-22(25)9-7-20/h3,5-11,13-14,19H,2,4,12,15-17H2,1H3,(H,26,30)
• InChIKey: BWPSUWIZTOIOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-fluoro-N-({1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.762904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8287994
• LogD (pH = 7.4): 2.4095645
• Log P: 4.0429406
• 摩尔折射率: 118.4353 cm^3
• 极化性: 44.927814 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.22
• LOG S: -5.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6