4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 838961
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H24N2O3S/c21-18(14-1-2-16-17(13-14)23-10-9-22-16)20-5-3-15(4-6-20)19-7-11-24-12-8-19/h1-2,13,15H,3-12H2
• InChIKey: FVRUDOSQIJPBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-4-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7762283
• LogD (pH = 7.4): -0.04341977
• Log P: 1.1723356
• 摩尔折射率: 96.6984 cm^3
• 极化性: 37.18126 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2