1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide

• ChemBase编号: 604383
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCC(CO)(C)C)CCC2)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C23H34N4O3/c1-23(2,16-28)15-24-21(29)17-6-5-11-27(14-17)18-9-12-26(13-10-18)22-25-19-7-3-4-8-20(19)30-22/h3-4,7-8,17-18,28H,5-6,9-16H2,1-2H3,(H,24,29)
• InChIKey: VCRHAZIQRICIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1928157
• LogD (pH = 7.4): 0.24720083
• Log P: 2.1262498
• 摩尔折射率: 116.9399 cm^3
• 极化性: 46.3197 Å^3
• 极化表面积: 81.84 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.26
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6