methyl 1-(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 442827
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(N2CCC(C(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H32FN3O3/c1-33-26(32)20-9-13-29(14-10-20)24-11-15-30(16-12-24)23-7-5-22(6-8-23)28-25(31)18-19-3-2-4-21(27)17-19/h2-8,17,20,24H,9-16,18H2,1H3,(H,28,31)
• InChIKey: XLDAGTMXCYZSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)piperidine-4-carboxylate
• 别名: methyl 1'-(4-{[(3-fluorophenyl)acetyl]amino}phenyl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.492905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3951802
• LogD (pH = 7.4): 2.038549
• Log P: 3.5418527
• 摩尔折射率: 128.89 cm^3
• 极化性: 48.531635 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6