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

• ChemBase编号: 606781
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCOC)CCC1)N1CCOCC1
• Canonical SMILES: COCCN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H33N3O3/c1-23-12-9-19-7-4-17(5-8-19)21-6-2-3-16(15-21)18(22)20-10-13-24-14-11-20/h16-17H,2-15H2,1H3
• InChIKey: CHOJBNKVGGCLLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.239658
• LogD (pH = 7.4): -2.994281
• Log P: -0.17907274
• 摩尔折射率: 95.4007 cm^3
• 极化性: 37.348866 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.24
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5