2-[2-(3-hydroxyphenyl)ethyl]-N-(1H-indazol-7-yl)piperidine-1-carboxamide

• ChemBase编号: 714012
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C21H24N4O2/c26-18-8-3-5-15(13-18)10-11-17-7-1-2-12-25(17)21(27)23-19-9-4-6-16-14-22-24-20(16)19/h3-6,8-9,13-14,17,26H,1-2,7,10-12H2,(H,22,24)(H,23,27)
• InChIKey: FYIOVBSGNKLQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxyphenyl)ethyl]-N-(1H-indazol-7-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(3-hydroxyphenyl)ethyl]-N-(1H-indazol-7-yl)piperidine-1-carboxamide
• 别名: 2-[2-(3-hydroxyphenyl)ethyl]-N-1H-indazol-7-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.425966
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7120187
• LogD (pH = 7.4): 3.7080512
• Log P: 3.7120955
• 摩尔折射率: 107.1679 cm^3
• 极化性: 41.17962 Å^3
• 极化表面积: 81.25 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: 3
• 质子供体: 3
• Log P: 3.29
• LOG S: -4.09
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4