N-[2-(4-fluorophenyl)ethyl]-2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 405073
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(C2CN(CC(=O)NCCc3ccc(F)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1nccn1C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-23-12-10-22-19(23)16-3-2-11-24(13-16)14-18(25)21-9-8-15-4-6-17(20)7-5-15/h4-7,10,12,16H,2-3,8-9,11,13-14H2,1H3,(H,21,25)
• InChIKey: HFHHPWGPTLZVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.892082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5921512
• LogD (pH = 7.4): 1.5118148
• Log P: 1.8946029
• 摩尔折射率: 96.31 cm^3
• 极化性: 36.6593 Å^3
• 极化表面积: 50.16 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: 2.29
• LOG S: -3.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6