1-[4-(3-fluorophenyl)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 865583
• 分子式: C23H24FN3
• 平均质量: 361.4551632
• 单一同位素质量: 361.195426
• SMILES: N1(c2ccc(c3cc(F)ccc3)cc2)CCC(NCc2cnccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C23H24FN3/c24-21-5-1-4-20(15-21)19-6-8-23(9-7-19)27-13-10-22(11-14-27)26-17-18-3-2-12-25-16-18/h1-9,12,15-16,22,26H,10-11,13-14,17H2
• InChIKey: IAHVIPANLSDCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3-fluorophenyl)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-(3'-fluoro-4-biphenylyl)-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.873003
• LogD (pH = 7.4): 2.1216652
• Log P: 4.0217757
• 摩尔折射率: 108.4513 cm^3
• 极化性: 42.64737 Å^3
• 极化表面积: 28.16 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: 4.25
• LOG S: -3.16
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5