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

• ChemBase编号: 524436
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)CSc2ccccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CSc1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c24-21(15-27-18-6-2-1-3-7-18)23-10-4-5-17(14-23)22-16-8-9-19-20(13-16)26-12-11-25-19/h1-3,6-9,13,17,22H,4-5,10-12,14-15H2
• InChIKey: OJAFOCLVGFRMAL-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-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(phenylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.832539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.514435
• LogD (pH = 7.4): 2.6595137
• Log P: 2.661718
• 摩尔折射率: 109.1161 cm^3
• 极化性: 41.785786 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.04
• LOG S: -4.65
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5