N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide

• ChemBase编号: 723234
• 分子式: C21H30N2O3S2
• 平均质量: 422.6045
• 单一同位素质量: 422.16978483
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H30N2O3S2/c24-21(22-17-2-3-19-20(13-17)26-10-9-25-19)4-1-16-5-7-23(8-6-16)18-14-27-11-12-28-15-18/h2-3,13,16,18H,1,4-12,14-15H2,(H,22,24)
• InChIKey: GGEPTXFFXIEHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60989314
• LogD (pH = 7.4): 0.5989171
• Log P: 2.7974942
• 摩尔折射率: 119.1402 cm^3
• 极化性: 45.967865 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.03
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5