4-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 748848
• 分子式: C16H17ClFN3
• 平均质量: 305.7776832
• 单一同位素质量: 305.10950346
• SMILES: c1(CN2CC(c3ncncc3)CCC2)c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1CN1CCCC(C1)c1ccncn1)Cl
• InChI: InChI=1S/C16H17ClFN3/c17-14-4-1-5-15(18)13(14)10-21-8-2-3-12(9-21)16-6-7-19-11-20-16/h1,4-7,11-12H,2-3,8-10H2
• InChIKey: DDXKGJPIHCYXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}pyrimidine
• 别名: 4-[1-(2-chloro-6-fluorobenzyl)piperidin-3-yl]pyrimidine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.05
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5104487
• LogD (pH = 7.4): 3.0473826
• Log P: 3.2948587
• 摩尔折射率: 82.5199 cm^3
• 极化性: 31.436739 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3