1-[(2-chloro-5-fluorophenyl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 635500
• 分子式: C18H23ClFN3
• 平均质量: 335.8467232
• 单一同位素质量: 335.15645365
• SMILES: N1(Cc2c(ccc(c2)F)Cl)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCCC1CCc1nccn1C)Cl
• InChI: InChI=1S/C18H23ClFN3/c1-22-11-9-21-18(22)8-6-16-4-2-3-10-23(16)13-14-12-15(20)5-7-17(14)19/h5,7,9,11-12,16H,2-4,6,8,10,13H2,1H3
• InChIKey: PMTCUPGOLKYAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-5-fluorophenyl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2-chloro-5-fluorophenyl)methyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-(2-chloro-5-fluorobenzyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8506816
• LogD (pH = 7.4): 3.156489
• Log P: 4.000042
• 摩尔折射率: 92.6796 cm^3
• 极化性: 35.46954 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.42
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5