1-[4-(3-methoxyphenyl)phenyl]-N-(pyrimidin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 707084
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(c2ccc(c3cc(OC)ccc3)cc2)CCC(NCc2ncncc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1ccncn1
• InChI: InChI=1S/C23H26N4O/c1-28-23-4-2-3-19(15-23)18-5-7-22(8-6-18)27-13-10-20(11-14-27)25-16-21-9-12-24-17-26-21/h2-9,12,15,17,20,25H,10-11,13-14,16H2,1H3
• InChIKey: FYIMWXLRPPOFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)phenyl]-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3-methoxyphenyl)phenyl]-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
• 别名: 1-(3'-methoxy-4-biphenylyl)-N-(4-pyrimidinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43944052
• LogD (pH = 7.4): 2.1683407
• Log P: 3.0970366
• 摩尔折射率: 112.9971 cm^3
• 极化性: 44.634624 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.54
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6