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

• ChemBase编号: 790356
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H26FN3O2S/c1-14-15(2)28-19(24-14)8-10-23-21(27)17-6-7-20(26)25(13-17)11-9-16-4-3-5-18(22)12-16/h3-5,12,17H,6-11,13H2,1-2H3,(H,23,27)
• InChIKey: IYNYRNROMGIHAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8603735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5093637
• LogD (pH = 7.4): 2.5105183
• Log P: 2.510533
• 摩尔折射率: 107.6396 cm^3
• 极化性: 41.025555 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7