N-(1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase编号: 436463
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)OC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O3/c1-31-21-7-6-18(22(15-21)32-2)16-28-12-9-20(10-13-28)29-23(8-11-26-29)27-24(30)17-4-3-5-19(25)14-17/h3-8,11,14-15,20H,9-10,12-13,16H2,1-2H3,(H,27,30)
• InChIKey: MBAUGLOLKOHNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide
• IUPAC传统名: N-(2-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-fluorobenzamide
• 别名: N-{1-[1-(2,4-dimethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.5500824
• Log P: 3.1609204
• 摩尔折射率: 132.9547 cm^3
• 极化性: 45.8123 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.071175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8020885

Provided by Chembridge

• Log P: 3.19
• LOG S: -5.13
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1