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

• ChemBase编号: 690703
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncccc2C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C22H26FN3O2/c1-16-5-4-11-24-20(16)15-25(2)22(28)18-8-9-21(27)26(14-18)12-10-17-6-3-7-19(23)13-17/h3-7,11,13,18H,8-10,12,14-15H2,1-2H3
• InChIKey: BMJPMMDQCMZIMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3081436
• LogD (pH = 7.4): 2.364456
• Log P: 2.3652272
• 摩尔折射率: 106.0158 cm^3
• 极化性: 40.553074 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.09
• LOG S: -3.47
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6