N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide

• ChemBase编号: 624594
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(NCC1CCN(Cc2cc3c(OCCO3)cc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(C(O)(C)C)NCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H28N2O4/c1-19(2,23)18(22)20-12-14-5-7-21(8-6-14)13-15-3-4-16-17(11-15)25-10-9-24-16/h3-4,11,14,23H,5-10,12-13H2,1-2H3,(H,20,22)
• InChIKey: ZCSVMPDFFHORKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.306317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5638895
• LogD (pH = 7.4): 0.20994301
• Log P: 1.1026824
• 摩尔折射率: 96.1111 cm^3
• 极化性: 37.52536 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.83
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5