1-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 640280
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCn1ccccc1=O
• InChI: InChI=1S/C19H24N4O2/c1-15-13-17(14-16(2)20-15)21-9-11-23(12-10-21)19(25)6-8-22-7-4-3-5-18(22)24/h3-5,7,13-14H,6,8-12H2,1-2H3
• InChIKey: QECCVKFVNRVFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5321524
• LogD (pH = 7.4): -1.2328225
• Log P: 0.37925124
• 摩尔折射率: 98.9163 cm^3
• 极化性: 36.675518 Å^3
• 极化表面积: 56.75 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: 0.76
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4