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

• ChemBase编号: 717516
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: N1(c2ccc(c3ccc(cc3)C)cc2)CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)N1CCC(CC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C23H28N4/c1-18-2-4-19(5-3-18)20-6-8-23(9-7-20)27-14-11-21(12-15-27)25-13-10-22-16-24-17-26-22/h2-9,16-17,21,25H,10-15H2,1H3,(H,24,26)
• InChIKey: IHWMOQUCCUVXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.019085595
• LogD (pH = 7.4): 1.350445
• Log P: 3.8101823
• 摩尔折射率: 112.565 cm^3
• 极化性: 44.291904 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.74
• LOG S: -4.02
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6