N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 835979
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CC)CC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C20H27N3O3/c1-3-19(24)23-10-4-5-15(13-23)20(25)21-9-8-14-12-22-18-7-6-16(26-2)11-17(14)18/h6-7,11-12,15,22H,3-5,8-10,13H2,1-2H3,(H,21,25)
• InChIKey: VYXNRCFJNHOZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.686903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.717576
• LogD (pH = 7.4): 1.7175763
• Log P: 1.7175763
• 摩尔折射率: 100.7503 cm^3
• 极化性: 39.98815 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.12
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6