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

• ChemBase编号: 847783
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(c2ccc(c3cc(OC)ccc3)cc2)CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H28N4O/c1-28-23-4-2-3-19(15-23)18-5-7-22(8-6-18)27-13-10-20(11-14-27)25-12-9-21-16-24-17-26-21/h2-8,15-17,20,25H,9-14H2,1H3,(H,24,26)
• InChIKey: LNBKRURLHNNCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(3-methoxyphenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(3-methoxyphenyl)phenyl]piperidin-4-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(3'-methoxy-4-biphenylyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6886462
• LogD (pH = 7.4): 0.6793718
• Log P: 3.1390896
• 摩尔折射率: 113.987 cm^3
• 极化性: 45.00384 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.65
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 7