N-[(5-fluoro-2-methoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 542944
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(CN(C2CCN(CC2)C)Cc2cnccc2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN(C1CCN(CC1)C)Cc1cccnc1)F
• InChI: InChI=1S/C20H26FN3O/c1-23-10-7-19(8-11-23)24(14-16-4-3-9-22-13-16)15-17-12-18(21)5-6-20(17)25-2/h3-6,9,12-13,19H,7-8,10-11,14-15H2,1-2H3
• InChIKey: OSUSRAONJVSUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(5-fluoro-2-methoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(5-fluoro-2-methoxybenzyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4672078
• LogD (pH = 7.4): 0.7399202
• Log P: 2.43328
• 摩尔折射率: 99.1871 cm^3
• 极化性: 38.239914 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.95
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6