1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 405216
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=C(C)OCCO1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-16-21(30-14-13-29-16)23(28)26-11-9-17(10-12-26)22(27)25-18-7-8-20(24-15-18)31-19-5-3-2-4-6-19/h2-8,15,17H,9-14H2,1H3,(H,25,27)
• InChIKey: LIOFHKDYVFOMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5752248
• LogD (pH = 7.4): 1.5752392
• Log P: 1.5752407
• 摩尔折射率: 117.2612 cm^3
• 极化性: 43.97989 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.34
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5