N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 505945
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C20H24N4O2S/c1-14-7-8-15(23-11-4-6-18(23)25)13-16(14)22-20(26)24-10-3-2-5-17(24)19-21-9-12-27-19/h7-9,12-13,17H,2-6,10-11H2,1H3,(H,22,26)
• InChIKey: GJKXHZRDIKSDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• 别名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.214726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6855538
• LogD (pH = 7.4): 2.6857157
• Log P: 2.6857183
• 摩尔折射率: 106.3418 cm^3
• 极化性: 39.973316 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3