4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 429965
• 分子式: C24H28ClFN2O2
• 平均质量: 430.9427232
• 单一同位素质量: 430.18233405
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1ccccc1F)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H28ClFN2O2/c25-19-8-9-21(24(29)28-12-4-1-5-13-28)23(16-19)30-20-10-14-27(15-11-20)17-18-6-2-3-7-22(18)26/h2-3,6-9,16,20H,1,4-5,10-15,17H2
• InChIKey: LCTNPZVTLGIKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2-fluorophenyl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4148893
• LogD (pH = 7.4): 4.0745754
• Log P: 4.461959
• 摩尔折射率: 118.6199 cm^3
• 极化性: 45.291523 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: 4.76
• LOG S: -5.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5