1-(cyclohexylmethyl)-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 352417
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3nc(cnc3C)C)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C23H35N5O2/c1-17-14-24-18(2)22(25-17)26-10-12-27(13-11-26)23(30)20-8-9-21(29)28(16-20)15-19-6-4-3-5-7-19/h14,19-20H,3-13,15-16H2,1-2H3
• InChIKey: UZOAEACLHGRTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.381508
• LogD (pH = 7.4): 1.3820659
• Log P: 1.382073
• 摩尔折射率: 116.9334 cm^3
• 极化性: 44.75542 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4