N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(3-methylphenyl)phenyl]piperidin-4-amine

• ChemBase编号: 486436
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(n(nc1)C)C)CNC1CCN(c2cc(c3cc(ccc3)C)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCc1cnn(c1C)C
• InChI: InChI=1S/C24H30N4/c1-18-6-4-7-20(14-18)21-8-5-9-24(15-21)28-12-10-23(11-13-28)25-16-22-17-26-27(3)19(22)2/h4-9,14-15,17,23,25H,10-13,16H2,1-3H3
• InChIKey: GXDHUXBUFWRIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(3-methylphenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[3-(3-methylphenyl)phenyl]piperidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3'-methyl-3-biphenylyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0956504
• LogD (pH = 7.4): 2.418342
• Log P: 4.237589
• 摩尔折射率: 129.4861 cm^3
• 极化性: 46.046448 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: 2
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.69
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5