N-[(4-fluorophenyl)methyl]-3-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 688481
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C25H27FN4O2/c26-22-6-1-20(2-7-22)17-28-24(31)10-3-19-11-14-29(15-12-19)25(32)21-4-8-23(9-5-21)30-16-13-27-18-30/h1-2,4-9,13,16,18-19H,3,10-12,14-15,17H2,(H,28,31)
• InChIKey: VFNIBMHSYQQJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.755954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5492537
• LogD (pH = 7.4): 2.9920433
• Log P: 3.024592
• 摩尔折射率: 131.9841 cm^3
• 极化性: 46.54452 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7