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

• ChemBase编号: 826255
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1nocn1
• InChI: InChI=1S/C19H24N4O4/c24-19(21-15-2-3-16-17(11-15)26-10-9-25-16)4-1-14-5-7-23(8-6-14)12-18-20-13-27-22-18/h2-3,11,13-14H,1,4-10,12H2,(H,21,24)
• InChIKey: AMIIIMHUBQEZIC-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-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7272728
• LogD (pH = 7.4): 1.7097605
• Log P: 1.7603486
• 摩尔折射率: 101.5202 cm^3
• 极化性: 37.958683 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6