N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-methylphenyl)phenyl]piperidin-4-amine

• ChemBase编号: 640625
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1n(cc(c1)CNC1CCN(c2cc(c3c(C)cccc3)ccc2)CC1)C
• Canonical SMILES: Cn1ncc(c1)CNC1CCN(CC1)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C23H28N4/c1-18-6-3-4-9-23(18)20-7-5-8-22(14-20)27-12-10-21(11-13-27)24-15-19-16-25-26(2)17-19/h3-9,14,16-17,21,24H,10-13,15H2,1-2H3
• InChIKey: VOZBHFBCWFQOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-methylphenyl)phenyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylphenyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(2'-methyl-3-biphenylyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91085553
• LogD (pH = 7.4): 2.2718172
• Log P: 4.038028
• 摩尔折射率: 124.3364 cm^3
• 极化性: 44.28212 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: 3.89
• LOG S: -4.14
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5