6-(3,4-dihydro-2H-1-benzopyran-3-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: 793527
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C30H34N4O3/c35-29(25-18-23-6-2-3-7-28(23)37-21-25)33-15-10-27-24(20-33)19-26(22-8-11-31-12-9-22)30(36)34(27)17-16-32-13-4-1-5-14-32/h2-3,6-9,11-12,19,25H,1,4-5,10,13-18,20-21H2
• InChIKey: ICDDVJUMMVZFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-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-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57749534
• LogD (pH = 7.4): 1.210862
• Log P: 2.093924
• 摩尔折射率: 145.2939 cm^3
• 极化性: 55.301643 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.84
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5