1-[2-(piperidin-1-yl)ethyl]-6-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 536287
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1ON=C(C1)C(C)C)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C27H35N5O3/c1-19(2)23-17-25(35-29-23)27(34)31-13-8-24-21(18-31)16-22(20-6-9-28-10-7-20)26(33)32(24)15-14-30-11-4-3-5-12-30/h6-7,9-10,16,19,25H,3-5,8,11-15,17-18H2,1-2H3
• InChIKey: LFHZRUZYPMYKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-6-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.34083
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.894974
• LogD (pH = 7.4): 0.89764744
• Log P: 1.780764
• 摩尔折射率: 136.4466 cm^3
• 极化性: 51.98025 Å^3
• 极化表面积: 78.34 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: 0
• Log P: 3.1
• LOG S: -2.62
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 5