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

• ChemBase编号: 492764
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)COC)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H30N2O4/c1-30-18-22-15-19(7-12-24(22)31-2)16-28-13-3-5-21(17-28)26(29)27-23-10-8-20(9-11-23)25-6-4-14-32-25/h4,6-12,14-15,21H,3,5,13,16-18H2,1-2H3,(H,27,29)
• InChIKey: VZCBNSOFBYOTBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.78
• LOG S: -5.38
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 126.6633 cm^3
• 极化性: 49.51633 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
• Acid pKa: 13.626713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1276494
• LogD (pH = 7.4): 2.8787851
• Log P: 4.00354