4-fluoro-N-{3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 372085
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H21FN4O2/c19-15-3-1-14(2-4-15)18(25)22-8-5-16(24)23-11-6-13(7-12-23)17-20-9-10-21-17/h1-4,9-10,13H,5-8,11-12H2,(H,20,21)(H,22,25)
• InChIKey: VHSRNKLJUKAHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide
• 别名: 4-fluoro-N-{3-[4-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.890245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.051710516
• LogD (pH = 7.4): 0.77471966
• Log P: 0.81996655
• 摩尔折射率: 91.8408 cm^3
• 极化性: 34.495106 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5