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

• ChemBase编号: 515808
• 分子式: C19H33N3O5
• 平均质量: 383.48242
• 单一同位素质量: 383.24202117
• SMILES: C(=O)(C1CN(C2CCN(C(=O)OCCOC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H33N3O5/c1-25-13-14-27-19(24)21-7-4-17(5-8-21)22-6-2-3-16(15-22)18(23)20-9-11-26-12-10-20/h16-17H,2-15H2,1H3
• InChIKey: SBHIRLLAYNYVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.685922
• LogD (pH = 7.4): -2.3154597
• Log P: -0.33288726
• 摩尔折射率: 101.2955 cm^3
• 极化性: 39.62547 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.36
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6