1-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 721890
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCn1ccccc1=O
• InChI: InChI=1S/C22H27N3O2/c26-21-7-3-4-11-24(21)12-10-22(27)25-15-13-23(14-16-25)20-9-8-18-5-1-2-6-19(18)17-20/h1-7,11,20H,8-10,12-17H2
• InChIKey: XGMCTLOXCAKVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}pyridin-2-one
• 别名: 1-{3-oxo-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]propyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28696904
• LogD (pH = 7.4): 1.446242
• Log P: 2.0004218
• 摩尔折射率: 108.3401 cm^3
• 极化性: 40.91268 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.65
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4