2-methoxy-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 689633
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)C(c3ccccc3)OC)ccn2)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H28N4O5/c1-16-20(32-15-14-31-16)23(29)26-12-9-18(10-13-26)27-19(8-11-24-27)25-22(28)21(30-2)17-6-4-3-5-7-17/h3-8,11,18,21H,9-10,12-15H2,1-2H3,(H,25,28)
• InChIKey: NMCQUBIXOULWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-N-(1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51773757
• LogD (pH = 7.4): 0.51780474
• Log P: 0.51780766
• 摩尔折射率: 131.5566 cm^3
• 极化性: 45.339577 Å^3
• 极化表面积: 94.92 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: 1.46
• LOG S: -5.57
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 5