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

• ChemBase编号: 442932
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(N1CCCCC1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N2O2S/c1-25-18-9-7-16(8-10-18)20(24)17-6-5-11-21(14-17)15-19(23)22-12-3-2-4-13-22/h7-10,17H,2-6,11-15H2,1H3
• InChIKey: ZQDCTJSDZVAMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.493391
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2890966
• LogD (pH = 7.4): 2.6330047
• Log P: 2.7704027
• 摩尔折射率: 104.6342 cm^3
• 极化性: 40.482327 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: 3.9
• LOG S: -5.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5