N-[4-(furan-2-yl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxamide

• ChemBase编号: 321141
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: C(=O)(C1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)C(=O)Nc2ccc(cc2)c2ccco2)ccc1O
• InChI: InChI=1S/C26H28N2O4/c1-31-25-17-19(8-13-23(25)29)5-2-14-28-15-3-6-21(18-28)26(30)27-22-11-9-20(10-12-22)24-7-4-16-32-24/h2,4-5,7-13,16-17,21,29H,3,6,14-15,18H2,1H3,(H,27,30)/b5-2+
• InChIKey: WNITYRNEBMGHGR-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.00508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.61115
• LogD (pH = 7.4): 3.370658
• Log P: 4.289287
• 摩尔折射率: 127.3957 cm^3
• 极化性: 49.273262 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 4.9
• LOG S: -5.72
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6