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

• ChemBase编号: 593637
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NC(CO)(C)C)CCC2)CC1
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C22H32N4O3/c1-22(2,15-27)24-20(28)16-6-5-11-26(14-16)17-9-12-25(13-10-17)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17,27H,5-6,9-15H2,1-2H3,(H,24,28)
• InChIKey: UHKSJVHXAGEEBQ-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-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-1,1-dimethylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.142601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4806908
• LogD (pH = 7.4): 0.03234062
• Log P: 1.7917666
• 摩尔折射率: 112.3722 cm^3
• 极化性: 44.478165 Å^3
• 极化表面积: 81.84 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.9
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5