N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 483099
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c([nH]c2c1cccc2)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c1-16-19(20-7-2-3-8-21(20)26-16)11-13-25-23(29)17-9-10-22(28)27(14-17)15-18-6-4-5-12-24-18/h2-8,12,17,26H,9-11,13-15H2,1H3,(H,25,29)
• InChIKey: LHEBULKRBLTWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.571773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7660648
• LogD (pH = 7.4): 1.7835236
• Log P: 1.7837511
• 摩尔折射率: 112.0977 cm^3
• 极化性: 44.252544 Å^3
• 极化表面积: 78.09 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: 1.55
• LOG S: -4.4
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6