N-(furan-3-ylmethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 682888
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(CC(C(=O)NCc2cocc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1cocc1
• InChI: InChI=1S/C24H33N3O2/c28-24(25-17-21-11-16-29-19-21)22-7-4-12-27(18-22)23-9-14-26(15-10-23)13-8-20-5-2-1-3-6-20/h1-3,5-6,11,16,19,22-23H,4,7-10,12-15,17-18H2,(H,25,28)
• InChIKey: PWUYAMKZLDIFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-furylmethyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.271888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6705189
• LogD (pH = 7.4): -0.28059042
• Log P: 2.74058
• 摩尔折射率: 116.8796 cm^3
• 极化性: 45.29817 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: 3.09
• LOG S: -4.72
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7