N-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 515591
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(Cc2occc2)CCC(CNC(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(Cc1cccnc1)NCC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O2/c22-18(11-16-3-1-7-19-12-16)20-13-15-5-8-21(9-6-15)14-17-4-2-10-23-17/h1-4,7,10,12,15H,5-6,8-9,11,13-14H2,(H,20,22)
• InChIKey: RIKCPICSGGWQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-(2-furylmethyl)piperidin-4-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.168719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8176069
• LogD (pH = 7.4): 0.023604224
• Log P: 1.0821818
• 摩尔折射率: 89.2002 cm^3
• 极化性: 34.46191 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6