ethyl 4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 332014
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(N2CC(N3CCN(C(=O)OCC)CC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)c1nc(C)ncc1CC
• InChI: InChI=1S/C19H31N5O2/c1-4-16-13-20-15(3)21-18(16)24-8-6-7-17(14-24)22-9-11-23(12-10-22)19(25)26-5-2/h13,17H,4-12,14H2,1-3H3
• InChIKey: DZRFJQUNVXZUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0176427
• LogD (pH = 7.4): 2.705025
• Log P: 2.837707
• 摩尔折射率: 103.6548 cm^3
• 极化性: 39.124844 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5