N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 357356
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C(=O)(NC1CCN(Cc2occc2)CC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H24N2O3/c26-21-8-6-17(7-9-21)18-3-1-4-19(15-18)23(27)24-20-10-12-25(13-11-20)16-22-5-2-14-28-22/h1-9,14-15,20,26H,10-13,16H2,(H,24,27)
• InChIKey: VMXVFWCBLRIKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-hydroxyphenyl)benzamide
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-4'-hydroxybiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.867263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7826996
• LogD (pH = 7.4): 2.539301
• Log P: 3.109801
• 摩尔折射率: 109.6048 cm^3
• 极化性: 43.022213 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.54
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5