2-(1H-indazol-3-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 543898
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: n1c(CC(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cc1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H32N4O2/c1-28(25(30)16-23-21-10-4-5-11-22(21)26-27-23)17-19-8-7-14-29(18-19)15-13-20-9-3-6-12-24(20)31-2/h3-6,9-12,19H,7-8,13-18H2,1-2H3,(H,26,27)
• InChIKey: IMIHFYMDCXYEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(1H-indazol-3-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.713026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1737612
• LogD (pH = 7.4): 1.7930732
• Log P: 3.3447425
• 摩尔折射率: 124.6254 cm^3
• 极化性: 48.961033 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.42
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7