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

• ChemBase编号: 417901
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: n1c(sc(c1C)C)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-13-14(2)27-18(23-13)11-22-20(26)16-6-7-19(25)24(12-16)9-8-15-4-3-5-17(21)10-15/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: KGSPXPVKQPDTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.937776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2729194
• LogD (pH = 7.4): 2.2735116
• Log P: 2.2735205
• 摩尔折射率: 102.9402 cm^3
• 极化性: 39.193783 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.24
• LOG S: -4.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6