1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 473814
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1(ncc(c1)CN1CC(Cn2c(ncc2)C)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1ncc(c1)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C22H29N5/c1-17-6-7-22(11-18(17)2)27-16-21(12-24-27)14-25-9-4-5-20(13-25)15-26-10-8-23-19(26)3/h6-8,10-12,16,20H,4-5,9,13-15H2,1-3H3
• InChIKey: BLHFOOVZJBKCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.36
• 极化表面积: 38.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06547521
• LogD (pH = 7.4): 2.257351
• Log P: 3.5676146
• 摩尔折射率: 111.5772 cm^3
• 极化性: 42.73742 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5