N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 833013
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H30N4O4/c1-3-27-19(14-16(2)25-27)23(29)26-10-8-17(9-11-26)4-7-22(28)24-18-5-6-20-21(15-18)31-13-12-30-20/h5-6,14-15,17H,3-4,7-13H2,1-2H3,(H,24,28)
• InChIKey: RGSLXHXWWYFNGO-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-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7608801
• LogD (pH = 7.4): 1.7609913
• Log P: 1.7609928
• 摩尔折射率: 129.8435 cm^3
• 极化性: 44.47938 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.99
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5