3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 644305
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O2S/c1-26-19-7-4-18(5-8-19)16-21(25)23-14-10-17(11-15-23)6-9-20(24)22-12-2-3-13-22/h4-5,7-8,17H,2-3,6,9-16H2,1H3
• InChIKey: VFGDKMFBOHXOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[4-(methylthio)phenyl]acetyl}-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): 2.6321082
• LogD (pH = 7.4): 2.6321084
• Log P: 2.6321084
• 摩尔折射率: 108.4547 cm^3
• 极化性: 41.95004 Å^3
• 极化表面积: 40.62 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: 3.52
• LOG S: -4.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5