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

• ChemBase编号: 597659
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(ccc1)C)Cc1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c1-15-5-4-7-18(24-15)11-12-23-21(27)17-9-10-20(26)25(14-17)13-16-6-2-3-8-19(16)22/h2-8,17H,9-14H2,1H3,(H,23,27)
• InChIKey: QLOUMFVKQPBNPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5189285
• LogD (pH = 7.4): 1.7048622
• Log P: 1.7078514
• 摩尔折射率: 100.6138 cm^3
• 极化性: 38.715435 Å^3
• 极化表面积: 62.3 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: 1.75
• LOG S: -4.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6