1-(1-benzylpiperidin-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 324274
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C22H35N3O2/c1-22(2,17-26)23-21(27)19-9-6-12-25(16-19)20-10-13-24(14-11-20)15-18-7-4-3-5-8-18/h3-5,7-8,19-20,26H,6,9-17H2,1-2H3,(H,23,27)
• InChIKey: CKMWKWSJJXTGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-(2-hydroxy-1,1-dimethylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.468094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5820963
• LogD (pH = 7.4): -1.2087265
• Log P: 1.59425
• 摩尔折射率: 110.3479 cm^3
• 极化性: 43.22031 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.74
• LOG S: -3.41
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6