2-(2-{1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 721854
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cc(F)ccc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O2/c20-16-3-1-2-14(12-16)4-5-18(26)23-9-6-15(7-10-23)19-22-8-11-24(19)13-17(21)25/h1-3,8,11-12,15H,4-7,9-10,13H2,(H2,21,25)
• InChIKey: VOJLDIMXRRROJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[3-(3-fluorophenyl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3640935
• LogD (pH = 7.4): 0.98156816
• Log P: 1.0076879
• 摩尔折射率: 95.7938 cm^3
• 极化性: 36.534634 Å^3
• 极化表面积: 81.22 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: 1
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 6