N-(1H-indazol-7-yl)-3-(4-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 357501
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1CC(COc2ccc(cc2)OC)CCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C21H24N4O3/c1-27-17-7-9-18(10-8-17)28-14-15-4-3-11-25(13-15)21(26)23-19-6-2-5-16-12-22-24-20(16)19/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,22,24)(H,23,26)
• InChIKey: FILBCCPRGMQOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-7-yl)-3-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-7-yl)-3-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• 别名: N-1H-indazol-7-yl-3-[(4-methoxyphenoxy)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.485567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.644492
• LogD (pH = 7.4): 2.6441743
• Log P: 2.6445222
• 摩尔折射率: 108.5728 cm^3
• 极化性: 41.921837 Å^3
• 极化表面积: 79.48 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.54
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5