1-cyclopentyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 609585
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(=O)CC1)C1CCCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-2-25-19-10-6-5-9-17(19)18(23-25)13-22-21(27)15-11-12-20(26)24(14-15)16-7-3-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,22,27)
• InChIKey: LYCWGGYNIJPXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1-ethylindazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.303979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8482093
• LogD (pH = 7.4): 1.8482136
• Log P: 1.8482137
• 摩尔折射率: 115.0437 cm^3
• 极化性: 41.29637 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5