N-{[3-(2-methylphenyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 485780
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: N1(c2ncccn2)CC(NCc2cc(c3c(C)cccc3)ccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C23H26N4/c1-18-7-2-3-11-22(18)20-9-4-8-19(15-20)16-26-21-10-5-14-27(17-21)23-24-12-6-13-25-23/h2-4,6-9,11-13,15,21,26H,5,10,14,16-17H2,1H3
• InChIKey: VXVSDUVMKDUXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylphenyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[3-(2-methylphenyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(2'-methyl-3-biphenylyl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6582179
• LogD (pH = 7.4): 2.7948399
• Log P: 4.8228464
• 摩尔折射率: 111.8225 cm^3
• 极化性: 43.92808 Å^3
• 极化表面积: 41.05 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: 4.71
• LOG S: -5.69
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5