N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 338501
• 分子式: C19H20ClFN2O2S
• 平均质量: 394.8907032
• 单一同位素质量: 394.09180479
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H20ClFN2O2S/c20-17-6-5-16(26-17)11-22-19(25)14-4-7-18(24)23(12-14)9-8-13-2-1-3-15(21)10-13/h1-3,5-6,10,14H,4,7-9,11-12H2,(H,22,25)
• InChIKey: GGOVPCMJLUNCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.921101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.447252
• LogD (pH = 7.4): 3.447252
• Log P: 3.4472523
• 摩尔折射率: 99.6116 cm^3
• 极化性: 38.50318 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.6
• LOG S: -4.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6