ethyl 4-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 393961
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)C2(CC2)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)C1(C)CC1
• InChI: InChI=1S/C17H29N3O3/c1-3-23-16(22)19-11-9-18(10-12-19)14-5-4-8-20(13-14)15(21)17(2)6-7-17/h14H,3-13H2,1-2H3
• InChIKey: DIMJQFHBOYKXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1-methylcyclopropyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16843632
• LogD (pH = 7.4): 1.2251877
• Log P: 1.2871964
• 摩尔折射率: 88.0833 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 53.09 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: 1.65
• LOG S: -1.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2