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

• ChemBase编号: 453876
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncccc2C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C21H24FN3O2/c1-15-5-4-10-23-19(15)14-24(2)21(27)17-8-9-20(26)25(13-17)12-16-6-3-7-18(22)11-16/h3-7,10-11,17H,8-9,12-14H2,1-2H3
• InChIKey: MDBVZQMHXVMZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-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): 2.0194824
• LogD (pH = 7.4): 2.0757947
• Log P: 2.076566
• 摩尔折射率: 101.2608 cm^3
• 极化性: 38.714 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.71
• LOG S: -2.8
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5