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

• ChemBase编号: 837081
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(ccc2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c1-14-5-4-7-17(23-14)11-22-20(26)16-9-10-19(25)24(13-16)12-15-6-2-3-8-18(15)21/h2-8,16H,9-13H2,1H3,(H,22,26)
• InChIKey: WOXJSOADXKXCCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3844349
• LogD (pH = 7.4): 1.4696333
• Log P: 1.4708387
• 摩尔折射率: 95.9144 cm^3
• 极化性: 36.87773 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.58
• LOG S: -3.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5