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

• ChemBase编号: 560964
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)COC)CC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C20H27N3O4/c1-26-13-19(24)23-9-3-4-15(12-23)20(25)21-8-7-14-11-22-18-6-5-16(27-2)10-17(14)18/h5-6,10-11,15,22H,3-4,7-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: GAZMXBQEBKCLCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.603191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8429188
• LogD (pH = 7.4): 0.8429189
• Log P: 0.8429189
• 摩尔折射率: 102.5768 cm^3
• 极化性: 40.68257 Å^3
• 极化表面积: 83.66 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: 0.85
• LOG S: -2.65
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7