4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2,6-difluorophenyl)methyl]piperidine

• ChemBase编号: 458495
• 分子式: C24H27ClF2N2O2
• 平均质量: 448.9331864
• 单一同位素质量: 448.17291223
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2c(F)cccc2F)CC1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)Cc1c(F)cccc1F)Cl)N1CCCCC1
• InChI: InChI=1S/C24H27ClF2N2O2/c25-17-7-8-19(24(30)29-11-2-1-3-12-29)23(15-17)31-18-9-13-28(14-10-18)16-20-21(26)5-4-6-22(20)27/h4-8,15,18H,1-3,9-14,16H2
• InChIKey: HZVJWRVTNBUYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2,6-difluorophenyl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2,6-difluorophenyl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(2,6-difluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3412635
• LogD (pH = 7.4): 4.5184855
• Log P: 4.604661
• 摩尔折射率: 118.8363 cm^3
• 极化性: 44.998013 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5