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

• ChemBase编号: 494993
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C19H26N2O3S/c1-25-17-7-5-15(6-8-17)19(23)16-4-2-10-20(14-16)18(22)9-12-21-11-3-13-24-21/h5-8,16H,2-4,9-14H2,1H3
• InChIKey: OUUGCRWWQCIDHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.88

JChem

• 摩尔折射率: 101.0402 cm^3
• 极化性: 39.335754 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.395401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6585159
• LogD (pH = 7.4): 1.6585487
• Log P: 1.6585492