N-(1H-indol-4-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 733413
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H28N4O3/c27-20-6-2-11-25(20)12-3-13-26-15-17(7-8-21(26)28)22(29)24-14-16-4-1-5-19-18(16)9-10-23-19/h1,4-5,9-10,17,23H,2-3,6-8,11-15H2,(H,24,29)
• InChIKey: QMSMXLONNDXEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.409372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23975731
• LogD (pH = 7.4): 0.23975752
• Log P: 0.23975754
• 摩尔折射率: 110.3105 cm^3
• 极化性: 43.47487 Å^3
• 极化表面积: 85.51 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7