1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}azocane

• ChemBase编号: 724160
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCCCCCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCCCC1)C1CC1
• InChI: InChI=1S/C23H32N2O3/c26-22(24-14-4-2-1-3-5-15-24)19-8-10-20(11-9-19)28-21-12-16-25(17-13-21)23(27)18-6-7-18/h8-11,18,21H,1-7,12-17H2
• InChIKey: LFRZISRROAILLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}azocane
• IUPAC传统名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}azocane
• 别名: 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8865666
• LogD (pH = 7.4): 2.886567
• Log P: 2.886567
• 摩尔折射率: 109.8585 cm^3
• 极化性: 42.32357 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4