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

• ChemBase编号: 467225
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H27N3O2/c1-15-7-9-16(10-8-15)26-17-11-13-24(14-12-17)21(25)20-18-5-3-4-6-19(18)23(2)22-20/h7-10,17H,3-6,11-14H2,1-2H3
• InChIKey: HHYHCQSLMJJECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.466926
• LogD (pH = 7.4): 3.466929
• Log P: 3.4669292
• 摩尔折射率: 114.0003 cm^3
• 极化性: 38.734802 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3