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

• ChemBase编号: 469786
• 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)c1cc(NC(=O)C2CN(Cc3oc(cc3)COC)CCC2)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N3O3/c1-32-18-24-12-11-23(33-24)17-30-13-5-8-21(16-30)27(31)28-22-9-4-7-19(14-22)26-15-20-6-2-3-10-25(20)29-26/h2-4,6-7,9-12,14-15,21,29H,5,8,13,16-18H2,1H3,(H,28,31)
• InChIKey: FPPXPTAGJUQXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3880619
• LogD (pH = 7.4): 3.1601584
• Log P: 4.0999756
• 摩尔折射率: 131.0416 cm^3
• 极化性: 52.23328 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: 4.85
• LOG S: -6.26
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6