4-[1-(1-cyclohexylpiperidin-4-yl)piperidine-3-carbonyl]morpholine

• ChemBase编号: 468024
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)C2CCCCC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H37N3O2/c25-21(23-13-15-26-16-14-23)18-5-4-10-24(17-18)20-8-11-22(12-9-20)19-6-2-1-3-7-19/h18-20H,1-17H2
• InChIKey: ABOAAIOKNDXXNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1963267
• LogD (pH = 7.4): -1.8875151
• Log P: 1.6671733
• 摩尔折射率: 105.3714 cm^3
• 极化性: 41.44505 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3