1-(furan-2-ylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 363525
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H25N3O3/c1-26-18-4-5-20-16(12-18)11-17(23-20)13-22-21(25)15-6-8-24(9-7-15)14-19-3-2-10-27-19/h2-5,10-12,15,23H,6-9,13-14H2,1H3,(H,22,25)
• InChIKey: WLPQFQICEOEOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.118409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6810827
• LogD (pH = 7.4): 1.0897747
• Log P: 2.0502982
• 摩尔折射率: 104.1322 cm^3
• 极化性: 41.23885 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.39
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6