1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 448280
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C19H25N3O3/c1-3-22-12-14(4-7-18(22)23)19(24)20-9-8-13-11-21-17-6-5-15(25-2)10-16(13)17/h5-6,10-11,14,21H,3-4,7-9,12H2,1-2H3,(H,20,24)
• InChIKey: DNPFZBJSOVWNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.653093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1950537
• LogD (pH = 7.4): 1.1950538
• Log P: 1.1950538
• 摩尔折射率: 96.2263 cm^3
• 极化性: 38.145973 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: 1.11
• LOG S: -2.65
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6