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

• ChemBase编号: 516023
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(ccs2)C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1sccc1C)C)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2S/c1-14-9-10-26-18(14)13-22(2)20(25)16-7-8-19(24)23(12-16)11-15-5-3-4-6-17(15)21/h3-6,9-10,16H,7-8,11-13H2,1-2H3
• InChIKey: VMNYYMWNJZHACI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1256478
• LogD (pH = 7.4): 3.1256478
• Log P: 3.1256478
• 摩尔折射率: 100.8298 cm^3
• 极化性: 38.279938 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5