1-[1-(5-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 587878
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1n[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C23H33N5O2/c1-15(2)24-22(29)17-6-10-27(11-7-17)18-8-12-28(13-9-18)23(30)21-19-14-16(3)4-5-20(19)25-26-21/h4-5,14-15,17-18H,6-13H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: HACBSPOOSCCHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(5-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(5-methyl-1H-indazol-3-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.414623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4915605
• LogD (pH = 7.4): 0.017348742
• Log P: 1.5801156
• 摩尔折射率: 119.3334 cm^3
• 极化性: 46.307335 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -4.62
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3