N-[(4-fluorophenyl)methyl]-3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 503141
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C25H27FN4O2/c26-20-8-5-19(6-9-20)17-29-23(31)10-7-18-11-15-30(16-12-18)25(32)22-4-2-1-3-21(22)24-27-13-14-28-24/h1-6,8-9,13-14,18H,7,10-12,15-17H2,(H,27,28)(H,29,31)
• InChIKey: LGALCKYPGWACSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[2-(1H-imidazol-2-yl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.353082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6020916
• LogD (pH = 7.4): 3.148787
• Log P: 3.1677277
• 摩尔折射率: 132.0921 cm^3
• 极化性: 46.54268 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -6.03
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7