N-[2-(furan-2-yl)ethyl]-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 714795
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C26H37N3O2/c30-26(27-15-10-25-9-5-21-31-25)23-11-19-29(20-12-23)24-13-17-28(18-14-24)16-4-8-22-6-2-1-3-7-22/h1-3,5-7,9,21,23-24H,4,8,10-20H2,(H,27,30)
• InChIKey: IAXZVGJYUMQEDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4814777
• LogD (pH = 7.4): 0.03610439
• Log P: 3.0092022
• 摩尔折射率: 126.3775 cm^3
• 极化性: 48.98918 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.12
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 9