ethyl 4-[1-(4-methyl-2-oxopentanoyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 451417
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C18H31N3O4/c1-4-25-18(24)20-10-8-19(9-11-20)15-6-5-7-21(13-15)17(23)16(22)12-14(2)3/h14-15H,4-13H2,1-3H3
• InChIKey: GRQDMKPVMZUPPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1675344
• LogD (pH = 7.4): 1.6608546
• Log P: 1.6727291
• 摩尔折射率: 95.3056 cm^3
• 极化性: 37.17296 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.44
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3