N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 763058
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(c2cc(NC(=O)N3CCC(CC3)CSC)ccc2)C(=O)CCC1C
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C19H27N3O2S/c1-14-6-7-18(23)22(14)17-5-3-4-16(12-17)20-19(24)21-10-8-15(9-11-21)13-25-2/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,20,24)
• InChIKey: YUWVHCVIGLSRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1299925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4871562
• LogD (pH = 7.4): 2.4871554
• Log P: 2.4871562
• 摩尔折射率: 103.906 cm^3
• 极化性: 39.399548 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: 2.3
• LOG S: -3.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4