3-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 362665
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H37N3O3/c29-23(26-22-7-3-1-4-8-22)10-9-21-11-15-27(16-12-21)24(30)25(13-5-2-6-14-25)28-17-19-31-20-18-28/h1,3-4,7-8,21H,2,5-6,9-20H2,(H,26,29)
• InChIKey: CKJXOZBGONGEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-(1-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-4-piperidinyl)-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7318176
• LogD (pH = 7.4): 3.107452
• Log P: 3.2580621
• 摩尔折射率: 123.6521 cm^3
• 极化性: 47.75621 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6