1-(1-benzylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 791032
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: N1(C2CCN(CC2)Cc2ccccc2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C26H35N3O/c30-26(27-16-11-22-7-3-1-4-8-22)24-12-19-29(20-13-24)25-14-17-28(18-15-25)21-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,27,30)
• InChIKey: IUFOZEOZHJOXCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.009197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6846893
• LogD (pH = 7.4): 0.73948383
• Log P: 3.444427
• 摩尔折射率: 124.5202 cm^3
• 极化性: 48.556046 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7