5-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 650092
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-14-7-8-18-17(13-14)20(23-22-18)21(25)24-11-9-16(10-12-24)26-19-6-4-3-5-15(19)2/h3-6,14,16H,7-13H2,1-2H3,(H,22,23)
• InChIKey: RSGISTZUIOJVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.262536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2741435
• LogD (pH = 7.4): 3.274186
• Log P: 3.2742453
• 摩尔折射率: 103.1271 cm^3
• 极化性: 38.81317 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3