1-cyclohexyl-4-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 480313
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCc2ncccc2)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H32N4O3/c28-21-10-9-18(16-25(21)13-11-19-6-4-5-12-24-19)23(30)26-14-15-27(22(29)17-26)20-7-2-1-3-8-20/h4-6,12,18,20H,1-3,7-11,13-17H2
• InChIKey: RFCPURZZYJVCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carbonyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-({6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.43002
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63514763
• LogD (pH = 7.4): 0.67853624
• Log P: 0.67912066
• 摩尔折射率: 112.8354 cm^3
• 极化性: 44.03446 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.69
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5