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

• ChemBase编号: 508050
• 分子式: C19H34N4O4
• 平均质量: 382.49766
• 单一同位素质量: 382.25800559
• SMILES: N1(C(=O)CCN2OCCCC2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C19H34N4O4/c1-2-26-19(25)21-13-11-20(12-14-21)17-6-5-8-22(16-17)18(24)7-10-23-9-3-4-15-27-23/h17H,2-16H2,1H3
• InChIKey: CRMCIDOHLHLCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(1,2-oxazinan-2-yl)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): -1.1354095
• LogD (pH = 7.4): 0.018131131
• Log P: 0.09875959
• 摩尔折射率: 102.8047 cm^3
• 极化性: 40.43088 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: 2.23
• LOG S: -0.83
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4