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

• ChemBase编号: 449679
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(ccs2)C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C21H25FN2O2S/c1-15-9-11-27-19(15)14-23(2)21(26)17-6-7-20(25)24(13-17)10-8-16-4-3-5-18(22)12-16/h3-5,9,11-12,17H,6-8,10,13-14H2,1-2H3
• InChIKey: YHNDHJVUMARXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-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): 3.4143088
• LogD (pH = 7.4): 3.414309
• Log P: 3.414309
• 摩尔折射率: 105.5848 cm^3
• 极化性: 40.116318 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6