ethyl 4-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 415901
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: N1(C(=O)CCN2OCCC2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H32N4O4/c1-2-25-18(24)20-12-10-19(11-13-20)16-5-3-7-21(15-16)17(23)6-9-22-8-4-14-26-22/h16H,2-15H2,1H3
• InChIKey: POXCQXXUPZOPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(2-isoxazolidinyl)propanoyl]-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): -1.652315
• LogD (pH = 7.4): -0.49922577
• Log P: -0.4186031
• 摩尔折射率: 98.1601 cm^3
• 极化性: 38.596897 Å^3
• 极化表面积: 65.56 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: 1.67
• LOG S: -0.26
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4