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

• ChemBase编号: 331352
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-15-8-3-4-10-17(15)16-9-7-13-24(14-16)21(25)20-18-11-5-6-12-19(18)23(2)22-20/h3-4,8,10,16H,5-7,9,11-14H2,1-2H3
• InChIKey: IWIPQXOKXZBKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.163858
• LogD (pH = 7.4): 4.163861
• Log P: 4.163861
• 摩尔折射率: 112.7247 cm^3
• 极化性: 38.05644 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2