N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 568585
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(c2cc(NC(=O)N3CC(CSC)CCC3)ccc2C)C(=O)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-7-8-16(11-17(14)22-10-4-6-18(22)23)20-19(24)21-9-3-5-15(12-21)13-25-2/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: PXSKYIWISIYKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5156765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6255593
• LogD (pH = 7.4): 2.6255589
• Log P: 2.6255593
• 摩尔折射率: 104.4296 cm^3
• 极化性: 39.323383 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4