1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 360301
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C26H30N2O4/c1-30-18-23-14-13-22(32-23)17-28-15-5-6-20(16-28)26(29)27-25-8-4-3-7-24(25)19-9-11-21(31-2)12-10-19/h3-4,7-14,20H,5-6,15-18H2,1-2H3,(H,27,29)
• InChIKey: KTAPQKDDOKNISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1233383
• LogD (pH = 7.4): 2.8872538
• Log P: 3.923541
• 摩尔折射率: 126.5408 cm^3
• 极化性: 49.510307 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.69
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6