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

• ChemBase编号: 626655
• 分子式: C17H26ClFN2O
• 平均质量: 328.8525432
• 单一同位素质量: 328.17176936
• SMILES: c1(c(c(Cl)ccc1)F)CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C17H26ClFN2O/c1-20-10-7-15(8-11-20)21(9-4-12-22-2)13-14-5-3-6-16(18)17(14)19/h3,5-6,15H,4,7-13H2,1-2H3
• InChIKey: NENQVWFPIHZOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-[(3-chloro-2-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-(3-chloro-2-fluorobenzyl)-N-(3-methoxypropyl)-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8927597
• LogD (pH = 7.4): 0.7288109
• Log P: 2.7011795
• 摩尔折射率: 90.9819 cm^3
• 极化性: 35.147114 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7