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

• ChemBase编号: 689127
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O3/c1-22(2,27)11-8-17-5-3-6-18(15-17)21(26)23-13-9-19(10-14-23)24-12-4-7-20(25)16-24/h3,5-6,15,19-20,25,27H,4,7-14,16H2,1-2H3
• InChIKey: GDCHQAPMSQCUNI-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-3-ol
• IUPAC传统名: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.766427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5356404
• LogD (pH = 7.4): -0.022236815
• Log P: 1.7365386
• 摩尔折射率: 109.1133 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: 0.94
• LOG S: -2.73
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5