1-[1-(4-fluorophenyl)propan-2-yl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 477575
• 分子式: C26H33FN2O2
• 平均质量: 424.5508232
• 单一同位素质量: 424.25260653
• SMILES: C(=O)(c1c(OC2CCN(C(Cc3ccc(F)cc3)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CC(N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C26H33FN2O2/c1-20(19-21-9-11-22(27)12-10-21)28-17-13-23(14-18-28)31-25-8-4-3-7-24(25)26(30)29-15-5-2-6-16-29/h3-4,7-12,20,23H,2,5-6,13-19H2,1H3
• InChIKey: YBZAKIVJGDOIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)propan-2-yl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[1-(4-fluorophenyl)propan-2-yl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[2-(4-fluorophenyl)-1-methylethyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4980118
• LogD (pH = 7.4): 3.1850302
• Log P: 4.5631504
• 摩尔折射率: 122.9889 cm^3
• 极化性: 47.012432 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6