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

• ChemBase编号: 372298
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O2/c1-17-14-18(6-7-22(17)31-2)16-28-12-9-21(10-13-28)29-23(8-11-26-29)27-24(30)19-4-3-5-20(25)15-19/h3-8,11,14-15,21H,9-10,12-13,16H2,1-2H3,(H,27,30)
• InChIKey: HEPOMBJWPYSWJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9781687
• LogD (pH = 7.4): 2.7336814
• Log P: 3.832013
• 摩尔折射率: 131.5327 cm^3
• 极化性: 45.044167 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5