1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)piperidine

• ChemBase编号: 376399
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(cn(nc1)C)CN1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C17H23N3/c1-14-6-3-4-8-17(14)16-7-5-9-20(13-16)12-15-10-18-19(2)11-15/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3
• InChIKey: MNEYRZZBKFQNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)piperidine
• IUPAC传统名: 3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 3-(2-methylphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.040377486
• LogD (pH = 7.4): 1.5066652
• Log P: 3.205067
• 摩尔折射率: 95.2539 cm^3
• 极化性: 32.04779 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.43
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3