1-(1-benzylpiperidin-4-yl)-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 431077
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)CO
• InChI: InChI=1S/C21H33N3O3/c25-15-19(16-26)22-21(27)18-7-4-10-24(14-18)20-8-11-23(12-9-20)13-17-5-2-1-3-6-17/h1-3,5-6,18-20,25-26H,4,7-16H2,(H,22,27)
• InChIKey: HVUYCFOAMUCADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692443
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9126663
• LogD (pH = 7.4): -2.5951028
• Log P: 0.2667633
• 摩尔折射率: 107.2534 cm^3
• 极化性: 41.991913 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7