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

• ChemBase编号: 845295
• 分子式: C24H28F2N2O2
• 平均质量: 414.4881264
• 单一同位素质量: 414.21188459
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3c(cc(cc3)F)F)CC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H28F2N2O2/c25-20-7-4-19(23(26)16-20)17-27-14-10-22(11-15-27)30-21-8-5-18(6-9-21)24(29)28-12-2-1-3-13-28/h4-9,16,22H,1-3,10-15,17H2
• InChIKey: ZKJRZDADXNKWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2,4-difluorobenzyl)-4-[4-(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): 2.4832373
• LogD (pH = 7.4): 3.8526914
• Log P: 4.000616
• 摩尔折射率: 114.0315 cm^3
• 极化性: 43.081573 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: 4.15
• LOG S: -4.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5