1-[(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 654125
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)CCC1)CC1CCN(c2ncc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C17H25N3OS/c1-22-13-15-4-5-16(18-11-15)19-9-6-14(7-10-19)12-20-8-2-3-17(20)21/h4-5,11,14H,2-3,6-10,12-13H2,1H3
• InChIKey: MEDIEBVDCZNGNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5858403
• LogD (pH = 7.4): 2.2470307
• Log P: 2.2704077
• 摩尔折射率: 93.5743 cm^3
• 极化性: 35.475643 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5