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

• ChemBase编号: 478708
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C(=O)(C1CN(Cc2oc(cc2)COC)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C26H30N2O4/c1-30-18-25-13-12-24(32-25)17-28-14-4-6-21(16-28)26(29)27-22-10-8-19(9-11-22)20-5-3-7-23(15-20)31-2/h3,5,7-13,15,21H,4,6,14,16-18H2,1-2H3,(H,27,29)
• InChIKey: BMLKHAXNBJFFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2028097
• LogD (pH = 7.4): 2.9743826
• Log P: 3.923541
• 摩尔折射率: 126.5408 cm^3
• 极化性: 49.50962 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: 4.6
• LOG S: -5.06
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6