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

• ChemBase编号: 595687
• 分子式: C26H34FN3O
• 平均质量: 423.5660632
• 单一同位素质量: 423.26859094
• SMILES: N1(C2CCN(c3cc(ccc3)C)CC2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C26H34FN3O/c1-20-6-4-8-23(18-20)29-16-13-22(14-17-29)30-15-5-7-21(19-30)11-12-26(31)28-25-10-3-2-9-24(25)27/h2-4,6,8-10,18,21-22H,5,7,11-17,19H2,1H3,(H,28,31)
• InChIKey: NGLQOVXGPJECKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.977025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.540546
• LogD (pH = 7.4): 2.6554465
• Log P: 4.9827557
• 摩尔折射率: 126.9536 cm^3
• 极化性: 47.685257 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: -6.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6