2-[4-(methylsulfanyl)phenyl]-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 850881
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H28N2O2S/c1-24-18-7-5-16(6-8-18)14-19(22)21-9-3-2-4-17(21)15-20-10-12-23-13-11-20/h5-8,17H,2-4,9-15H2,1H3
• InChIKey: UIRODIDCMCCBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 4-[(1-{[4-(methylthio)phenyl]acetyl}-2-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2185171
• LogD (pH = 7.4): 2.4808352
• Log P: 2.589898
• 摩尔折射率: 100.6459 cm^3
• 极化性: 39.27808 Å^3
• 极化表面积: 32.78 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: 2.28
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5