3,3-dimethyl-4-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 487400
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)C2CN(C(=O)CC2)Cc2ncccc2)C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1CCC(CN1Cc1ccccn1)C(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2)17(25)20-9-10-22(18)16(24)13-6-7-15(23)21(11-13)12-14-5-3-4-8-19-14/h3-5,8,13H,6-7,9-12H2,1-2H3,(H,20,25)
• InChIKey: MAWICBTVNURNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3,3-dimethyl-4-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]piperazin-2-one
• 别名: 3,3-dimethyl-4-{[6-oxo-1-(2-pyridinylmethyl)-3-piperidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.811251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59699506
• LogD (pH = 7.4): -0.57953626
• Log P: -0.57930857
• 摩尔折射率: 91.4323 cm^3
• 极化性: 35.575027 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.6
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3