2-(1H-indazol-3-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 315658
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: n1c(CC(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cc1n[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C27H36N4O2/c1-20(2)17-31(27(32)16-25-23-9-5-6-10-24(23)28-29-25)18-21-12-14-30(15-13-21)19-22-8-4-7-11-26(22)33-3/h4-11,20-21H,12-19H2,1-3H3,(H,28,29)
• InChIKey: YKKOKQKRBVWMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• 别名: 2-(1H-indazol-3-yl)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.712489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4651171
• LogD (pH = 7.4): 3.2298555
• Log P: 4.2588277
• 摩尔折射率: 133.7134 cm^3
• 极化性: 52.72715 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7