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

• ChemBase编号: 630668
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(n(ccn1)C)CNC1CCN(c2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1nccn1C
• InChI: InChI=1S/C23H28N4/c1-18-4-3-5-20(16-18)19-6-8-22(9-7-19)27-13-10-21(11-14-27)25-17-23-24-12-15-26(23)2/h3-9,12,15-16,21,25H,10-11,13-14,17H2,1-2H3
• InChIKey: BHISGWJMDBJKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(3-methylphenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-1-[4-(3-methylphenyl)phenyl]piperidin-4-amine
• 别名: 1-(3'-methyl-4-biphenylyl)-N-[(1-methyl-1H-imidazol-2-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): 1.391173
• LogD (pH = 7.4): 3.0520892
• Log P: 3.7885401
• 摩尔折射率: 112.6115 cm^3
• 极化性: 44.286427 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: 3.92
• LOG S: -4.17
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5