1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 713447
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CN2CCCC2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-8-6-15(7-9-17)19(23)16-5-4-12-21(13-16)18(22)14-20-10-2-3-11-20/h6-9,16H,2-5,10-14H2,1H3
• InChIKey: UARYUOUSJNBVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: [4-(methylthio)phenyl][1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.394798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52918416
• LogD (pH = 7.4): 2.0727859
• Log P: 2.325834
• 摩尔折射率: 100.0332 cm^3
• 极化性: 38.63997 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.44
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5