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

• ChemBase编号: 821807
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N2O3S/c1-26-18-7-3-2-6-17(18)20(24)22-10-4-5-16(15-22)8-9-19(23)21-11-13-25-14-12-21/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: YQEOMLZJEDBYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[2-(methylthio)benzoyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1055984
• LogD (pH = 7.4): 2.105599
• Log P: 2.105599
• 摩尔折射率: 105.8598 cm^3
• 极化性: 40.59772 Å^3
• 极化表面积: 49.85 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: 1.47
• LOG S: -2.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4