N-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

• ChemBase编号: 682148
• 分子式: C18H28F2N2O2
• 平均质量: 342.4239264
• 单一同位素质量: 342.21188459
• SMILES: c1(CN(C2CCN(CC2)C)CCCOC)c(c(ccc1OC)F)F
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H28F2N2O2/c1-21-10-7-14(8-11-21)22(9-4-12-23-2)13-15-17(24-3)6-5-16(19)18(15)20/h5-6,14H,4,7-13H2,1-3H3
• InChIKey: MGFOFFUWZOYKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-(2,3-difluoro-6-methoxybenzyl)-N-(3-methoxypropyl)-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9026426
• LogD (pH = 7.4): 0.39925256
• Log P: 2.0821655
• 摩尔折射率: 92.8567 cm^3
• 极化性: 35.455467 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.12
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8