2-(1-ethylpiperidin-4-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one

• ChemBase编号: 614599
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CC2CCN(CC2)CC)Cc2c(CC1)nccc2
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C17H25N3O/c1-2-19-9-5-14(6-10-19)12-17(21)20-11-7-16-15(13-20)4-3-8-18-16/h3-4,8,14H,2,5-7,9-13H2,1H3
• InChIKey: UNVUAXDWRGMPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 6-[(1-ethyl-4-piperidinyl)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2216265
• LogD (pH = 7.4): -0.62883615
• Log P: 1.0256116
• 摩尔折射率: 84.4968 cm^3
• 极化性: 32.800896 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3