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

• ChemBase编号: 692764
• 分子式: C20H25FN4O2S
• 平均质量: 404.5015032
• 单一同位素质量: 404.16822528
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCSc1nccn1C
• InChI: InChI=1S/C20H25FN4O2S/c1-24-11-8-23-20(24)28-12-9-22-19(27)16-5-6-18(26)25(14-16)10-7-15-3-2-4-17(21)13-15/h2-4,8,11,13,16H,5-7,9-10,12,14H2,1H3,(H,22,27)
• InChIKey: ZOXWQPSRHLYOHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8219249
• LogD (pH = 7.4): 1.9966793
• Log P: 1.9995657
• 摩尔折射率: 108.5203 cm^3
• 极化性: 41.36345 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8