N-[4-(furan-2-yl)phenyl]-1-[(2-hydroxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 344352
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C(=O)(C1CN(Cc2c(O)cccc2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccccc1O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H24N2O3/c26-21-7-2-1-5-18(21)15-25-13-3-6-19(16-25)23(27)24-20-11-9-17(10-12-20)22-8-4-14-28-22/h1-2,4-5,7-12,14,19,26H,3,6,13,15-16H2,(H,24,27)
• InChIKey: KEVOERSWOZWCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-[(2-hydroxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-[(2-hydroxyphenyl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(2-hydroxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.303768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6534825
• LogD (pH = 7.4): 2.032033
• Log P: 2.859422
• 摩尔折射率: 110.6139 cm^3
• 极化性: 43.24254 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: 4.37
• LOG S: -5.52
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5