3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 465560
• 分子式: C20H30N2OS
• 平均质量: 346.53
• 单一同位素质量: 346.20788459
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(SC)cc3)CC2)CCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H30N2OS/c1-24-19-7-4-18(5-8-19)16-21-14-10-17(11-15-21)6-9-20(23)22-12-2-3-13-22/h4-5,7-8,17H,2-3,6,9-16H2,1H3
• InChIKey: UCLXNGPVDNFKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[4-(methylthio)benzyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2288628
• LogD (pH = 7.4): 1.9152042
• Log P: 3.2953475
• 摩尔折射率: 104.0742 cm^3
• 极化性: 40.44117 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5