N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 688312
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C(Cn1nccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C23H30N4O4/c1-17(16-27-10-2-9-24-27)23(29)26-11-7-18(8-12-26)3-6-22(28)25-19-4-5-20-21(15-19)31-14-13-30-20/h2,4-5,9-10,15,17-18H,3,6-8,11-14,16H2,1H3,(H,25,28)
• InChIKey: CTRYDAYZKCHHRC-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-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-methyl-3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-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): 1.9530786
• LogD (pH = 7.4): 1.9532112
• Log P: 1.953213
• 摩尔折射率: 128.7282 cm^3
• 极化性: 44.840416 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.84
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7