[1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methanol

• ChemBase编号: 371198
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)c2cc(OC3CCN(CC(C)(C)C)CC3)ccc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H36N2O3/c1-23(2,3)17-24-12-9-20(10-13-24)28-21-8-4-7-19(14-21)22(27)25-11-5-6-18(15-25)16-26/h4,7-8,14,18,20,26H,5-6,9-13,15-17H2,1-3H3
• InChIKey: IIZRYZQEVJAWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methanol
• 别名: [1-(3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71912616
• LogD (pH = 7.4): 0.7500806
• Log P: 2.582894
• 摩尔折射率: 113.4299 cm^3
• 极化性: 43.98817 Å^3
• 极化表面积: 53.01 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: 2.47
• LOG S: -4.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6