4-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}piperazin-2-one

• ChemBase编号: 385554
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(nc(cc1N1CCC(N2CC(=O)NCC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N1CCNC(=O)C1
• InChI: InChI=1S/C19H30N6O/c1-2-15-13-17(22-19(21-15)24-8-3-4-9-24)23-10-5-16(6-11-23)25-12-7-20-18(26)14-25/h13,16H,2-12,14H2,1H3,(H,20,26)
• InChIKey: QMMFKPFCRYRYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}piperazin-2-one
• IUPAC传统名: 4-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}piperazin-2-one
• 别名: 4-[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.836063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4095662
• LogD (pH = 7.4): 1.1008317
• Log P: 1.5267682
• 摩尔折射率: 104.884 cm^3
• 极化性: 38.914963 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 1.32
• LOG S: -2.94
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4