N-(2-fluorophenyl)-3-{1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 665069
• 分子式: C26H34FN3O
• 平均质量: 423.5660632
• 单一同位素质量: 423.26859094
• SMILES: N1(C2CCN(c3c(C)cccc3)CC2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H34FN3O/c1-20-7-2-5-11-25(20)29-17-14-22(15-18-29)30-16-6-8-21(19-30)12-13-26(31)28-24-10-4-3-9-23(24)27/h2-5,7,9-11,21-22H,6,8,12-19H2,1H3,(H,28,31)
• InChIKey: QBDXBWYVKHVUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-[1'-(2-methylphenyl)-1,4'-bipiperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.976973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5409319
• LogD (pH = 7.4): 2.663567
• Log P: 4.9827557
• 摩尔折射率: 126.9536 cm^3
• 极化性: 47.68533 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 4.75
• LOG S: -6.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6