ethyl 4-{1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 822405
• 分子式: C20H34N4O5
• 平均质量: 410.50776
• 单一同位素质量: 410.25292021
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C20H34N4O5/c1-2-29-20(27)23-10-8-22(9-11-23)19(26)17-4-5-18(25)24(16-17)7-3-6-21-12-14-28-15-13-21/h17H,2-16H2,1H3
• InChIKey: RCKPXDQFZAMSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3962178
• LogD (pH = 7.4): -1.1015257
• Log P: -0.98208624
• 摩尔折射率: 108.1096 cm^3
• 极化性: 42.00099 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: 0.04
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5