N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 441706
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O4/c24-20(22-16-3-4-18-19(12-16)26-11-10-25-18)23-8-5-17(6-9-23)27-14-15-2-1-7-21-13-15/h1-4,7,12-13,17H,5-6,8-11,14H2,(H,22,24)
• InChIKey: NGJUTILKRFIGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.562167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.245733
• LogD (pH = 7.4): 1.3050565
• Log P: 1.3058821
• 摩尔折射率: 101.2797 cm^3
• 极化性: 38.53518 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.08
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4