3-methyl-1-(2-methylpropyl)-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 350990
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)CCc1ccncc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)12-19-10-11-20(14(3)17(19)22)16(21)5-4-15-6-8-18-9-7-15/h6-9,13-14H,4-5,10-12H2,1-3H3
• InChIKey: RRSCJQIWVCWFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[3-(4-pyridinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1216695
• LogD (pH = 7.4): 1.2364942
• Log P: 1.2382351
• 摩尔折射率: 85.3946 cm^3
• 极化性: 33.216553 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.22
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5