1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 438123
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(c[nH]2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-10-21-17(23-13)11-22-19(26)15-5-6-18(25)24(12-15)8-7-14-3-2-4-16(20)9-14/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,21,23)(H,22,26)
• InChIKey: YQNPAJDEABXIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.814061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21798253
• LogD (pH = 7.4): 0.8309314
• Log P: 0.8503968
• 摩尔折射率: 95.6303 cm^3
• 极化性: 36.462082 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.05
• LOG S: -3.61
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6