4-(3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 643769
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(C(=O)C3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N2O4/c26-22(18-5-2-1-3-6-18)24-11-9-20(10-12-24)29-21-8-4-7-19(17-21)23(27)25-13-15-28-16-14-25/h1-2,4,7-8,17-18,20H,3,5-6,9-16H2
• InChIKey: NSWVJRGHCNLYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-(3-{[1-(3-cyclohexen-1-ylcarbonyl)-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): 1.9003462
• LogD (pH = 7.4): 1.9003476
• Log P: 1.9003476
• 摩尔折射率: 112.5086 cm^3
• 极化性: 42.784653 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: 1.2
• LOG S: -3.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4