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

• ChemBase编号: 542239
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)[nH]cnc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C19H23FN4O2/c20-16-4-1-15(2-5-16)11-22-18(25)6-3-14-7-9-24(10-8-14)19(26)17-12-21-13-23-17/h1-2,4-5,12-14H,3,6-11H2,(H,21,23)(H,22,25)
• InChIKey: CBNVJKPHPJAARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(3H-imidazole-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(1H-imidazol-5-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.449508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91904044
• LogD (pH = 7.4): 1.0570225
• Log P: 1.0629586
• 摩尔折射率: 96.868 cm^3
• 极化性: 36.332348 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6