1-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine

• ChemBase编号: 514621
• 分子式: C18H29F2N3O
• 平均质量: 341.4391664
• 单一同位素质量: 341.227869
• SMILES: c1(c(cc(cc1F)OC)F)CN1CCC(N(CCN(C)C)C)CC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCC(CC1)N(CCN(C)C)C
• InChI: InChI=1S/C18H29F2N3O/c1-21(2)9-10-22(3)14-5-7-23(8-6-14)13-16-17(19)11-15(24-4)12-18(16)20/h11-12,14H,5-10,13H2,1-4H3
• InChIKey: YTOIAAVCTXPEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine
• IUPAC传统名: 1-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine
• 别名: N-[1-(2,6-difluoro-4-methoxybenzyl)piperidin-4-yl]-N,N',N'-trimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4841223
• LogD (pH = 7.4): -0.27753246
• Log P: 2.0878258
• 摩尔折射率: 94.9669 cm^3
• 极化性: 36.26796 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.8
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7