N-[(4-fluorophenyl)methyl]-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 677257
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1cnc(nc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H25FN4O2/c1-15-23-13-18(14-24-15)21(28)26-10-8-16(9-11-26)4-7-20(27)25-12-17-2-5-19(22)6-3-17/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,25,27)
• InChIKey: SZDGPOXQMGCDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.552299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7897854
• LogD (pH = 7.4): 1.7898035
• Log P: 1.7898039
• 摩尔折射率: 105.3244 cm^3
• 极化性: 39.477856 Å^3
• 极化表面积: 75.19 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: 0.24
• LOG S: -3.52
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6