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

• ChemBase编号: 344851
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1=C(OCCO1)C)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C26H32N4O4/c1-19-24(34-16-15-33-19)26(32)29-12-7-23-21(18-29)17-22(20-5-8-27-9-6-20)25(31)30(23)14-13-28-10-3-2-4-11-28/h5-6,8-9,17H,2-4,7,10-16,18H2,1H3
• InChIKey: JTWHCVVNEXLIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7058332
• LogD (pH = 7.4): -0.91747534
• Log P: -0.034413405
• 摩尔折射率: 133.3652 cm^3
• 极化性: 49.867577 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 1.92
• LOG S: -3.24
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5