ethyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 467403
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: C(=O)(C1CN(C2CCN(C(=O)OCC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H31N3O4/c1-2-25-18(23)20-8-5-16(6-9-20)21-7-3-4-15(14-21)17(22)19-10-12-24-13-11-19/h15-16H,2-14H2,1H3
• InChIKey: INDUZKXEWIBAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2821386
• LogD (pH = 7.4): -1.9116763
• Log P: 0.07089619
• 摩尔折射率: 95.0006 cm^3
• 极化性: 37.067432 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4