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

• ChemBase编号: 321774
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(Cc3oc(cc3)COC)CC2)cc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N3O3/c1-32-18-24-11-10-23(33-24)17-30-14-12-20(13-15-30)27(31)28-22-8-6-19(7-9-22)26-16-21-4-2-3-5-25(21)29-26/h2-11,16,20,29H,12-15,17-18H2,1H3,(H,28,31)
• InChIKey: GIHMNWGOIVRSSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3973608
• LogD (pH = 7.4): 3.1685965
• Log P: 3.9440682
• 摩尔折射率: 131.1956 cm^3
• 极化性: 52.23188 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -6.32
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6