5-methyl-1-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 717095
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(CC2)NCCCSC)cc1
• Canonical SMILES: CSCCCNC1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C20H31N3OS/c1-16-4-9-20(24)23(16)19-7-5-18(6-8-19)22-13-10-17(11-14-22)21-12-3-15-25-2/h5-8,16-17,21H,3-4,9-15H2,1-2H3
• InChIKey: HSSJAPADXZGOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 5-methyl-1-[4-(4-{[3-(methylthio)propyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7575113
• LogD (pH = 7.4): -0.28622591
• Log P: 2.4786386
• 摩尔折射率: 107.7733 cm^3
• 极化性: 41.57916 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7