1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 554724
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O3/c1-22(2,27)11-6-17-4-3-5-18(16-17)21(26)24-12-7-19(8-13-24)23-14-9-20(25)10-15-23/h3-5,16,19-20,25,27H,6-15H2,1-2H3
• InChIKey: ARHDSUGVUFYPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.969075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9459672
• LogD (pH = 7.4): -0.37644026
• Log P: 1.2791357
• 摩尔折射率: 109.3341 cm^3
• 极化性: 42.01218 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.55
• LOG S: -2.4
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5