3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 794619
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O3S/c23-18(22-8-1-2-14(13-22)19-20-6-7-21-19)5-11-26-15-3-4-16-17(12-15)25-10-9-24-16/h3-4,6-7,12,14H,1-2,5,8-11,13H2,(H,20,21)
• InChIKey: NBTUSEXAPAYDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0404062
• LogD (pH = 7.4): 1.7537009
• Log P: 1.7964274
• 摩尔折射率: 101.2608 cm^3
• 极化性: 39.31377 Å^3
• 极化表面积: 67.45 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: 2.37
• LOG S: -3.95
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5