1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 732179
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)Nc1ccccc1)n1cccn1
• InChI: InChI=1S/C22H26N4/c1-18-10-11-22(26-14-6-12-23-26)19(15-18)16-25-13-5-9-21(17-25)24-20-7-3-2-4-8-20/h2-4,6-8,10-12,14-15,21,24H,5,9,13,16-17H2,1H3
• InChIKey: MKGPXSDMTYPBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-N-phenylpiperidin-3-amine
• 别名: 1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98316866
• LogD (pH = 7.4): 2.4988348
• Log P: 4.253946
• 摩尔折射率: 109.4976 cm^3
• 极化性: 41.81738 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.86
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5