1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 724829
• 分子式: C17H27ClFN3
• 平均质量: 327.8677832
• 单一同位素质量: 327.18775378
• SMILES: N1(CC(N(CCN(C)C)C)CCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1ccc(c(c1)F)Cl)C)C
• InChI: InChI=1S/C17H27ClFN3/c1-20(2)9-10-21(3)15-5-4-8-22(13-15)12-14-6-7-16(18)17(19)11-14/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3
• InChIKey: BQBMUOOWDFNAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• 别名: N-[1-(4-chloro-3-fluorobenzyl)-3-piperidinyl]-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8197051
• LogD (pH = 7.4): 0.7509791
• Log P: 3.1642427
• 摩尔折射率: 92.8713 cm^3
• 极化性: 35.971992 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -0.64
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5