1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 507072
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C2CCN(Cc3occc3)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c28-24(25-13-8-20-5-2-1-3-6-20)21-9-16-27(17-10-21)22-11-14-26(15-12-22)19-23-7-4-18-29-23/h1-7,18,21-22H,8-17,19H2,(H,25,28)
• InChIKey: DJQCMKCJTAEDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(2-furylmethyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0594192
• LogD (pH = 7.4): 0.07437918
• Log P: 2.5046737
• 摩尔折射率: 116.9111 cm^3
• 极化性: 45.376286 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.32
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7