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

• ChemBase编号: 777162
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(CC3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC1CCC=CC1)N1CCOCC1
• InChI: InChI=1S/C23H32N2O3/c26-23(25-13-15-27-16-14-25)20-7-4-8-22(17-20)28-21-9-11-24(12-10-21)18-19-5-2-1-3-6-19/h1-2,4,7-8,17,19,21H,3,5-6,9-16,18H2
• InChIKey: XUAIEXTXCVJWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-(3-{[1-(3-cyclohexen-1-ylmethyl)-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): -0.7514959
• LogD (pH = 7.4): 0.37822762
• Log P: 2.6742342
• 摩尔折射率: 112.7802 cm^3
• 极化性: 43.090824 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5