4-(3-{[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 510772
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(C(=O)C3(C)CCCCC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)C1(C)CCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H34N2O4/c1-24(10-3-2-4-11-24)23(28)26-12-8-20(9-13-26)30-21-7-5-6-19(18-21)22(27)25-14-16-29-17-15-25/h5-7,18,20H,2-4,8-17H2,1H3
• InChIKey: RTWYVYUSKHIHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-[3-({1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.818278
• LogD (pH = 7.4): 2.8182836
• Log P: 2.8182836
• 摩尔折射率: 115.893 cm^3
• 极化性: 44.86684 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4