1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 469962
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(=O)CSC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H22N2O3S/c1-22-11-16(19)18-6-2-3-13(10-18)17-12-4-5-14-15(9-12)21-8-7-20-14/h4-5,9,13,17H,2-3,6-8,10-11H2,1H3
• InChIKey: RGCHAOJAEDVCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(methylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1423434
• LogD (pH = 7.4): 1.2817317
• Log P: 1.2838345
• 摩尔折射率: 89.1909 cm^3
• 极化性: 34.065063 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3