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

• ChemBase编号: 598353
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-16-9-11-18(12-10-16)27-15-17-6-5-13-25(14-17)22(26)21-19-7-3-4-8-20(19)23-24(21)2/h9-12,17H,3-8,13-15H2,1-2H3
• InChIKey: JZKRHGYCVWKRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6129847
• LogD (pH = 7.4): 3.6130588
• Log P: 3.6130598
• 摩尔折射率: 118.5137 cm^3
• 极化性: 40.572216 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4