1,5-dimethyl-3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-indazole

• ChemBase编号: 455884
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H25N3O/c1-15-10-11-20-19(13-15)21(23-24(20)3)22(26)25-12-6-8-17(14-25)18-9-5-4-7-16(18)2/h4-5,7,9-11,13,17H,6,8,12,14H2,1-3H3
• InChIKey: BNZPLGZFOAHDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-[3-(2-methylphenyl)piperidine-1-carbonyl]indazole
• 别名: 1,5-dimethyl-3-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.479812
• LogD (pH = 7.4): 4.479812
• Log P: 4.479812
• 摩尔折射率: 116.5799 cm^3
• 极化性: 40.881157 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: 3.43
• LOG S: -4.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2