3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]propanamide

• ChemBase编号: 830779
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c12cc(SCCC(=O)NCCN3CC(O)CCC3)ccc1OCCO2
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H26N2O4S/c21-14-2-1-7-20(13-14)8-6-19-18(22)5-11-25-15-3-4-16-17(12-15)24-10-9-23-16/h3-4,12,14,21H,1-2,5-11,13H2,(H,19,22)
• InChIKey: CNSMFIAPHUMGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.739065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5030088
• LogD (pH = 7.4): 0.2577424
• Log P: 0.93665403
• 摩尔折射率: 98.849 cm^3
• 极化性: 38.738792 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7