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

• ChemBase编号: 469400
• 分子式: C20H26FN3
• 平均质量: 327.4389432
• 单一同位素质量: 327.21107607
• SMILES: N(Cc1c(cc(cc1)F)C)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1C)F)Cc1cccnc1
• InChI: InChI=1S/C20H26FN3/c1-16-12-19(21)6-5-18(16)15-24(14-17-4-3-9-22-13-17)20-7-10-23(2)11-8-20/h3-6,9,12-13,20H,7-8,10-11,14-15H2,1-2H3
• InChIKey: SSKKCMIVKUKFMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5173677
• LogD (pH = 7.4): 1.0904651
• Log P: 3.1043727
• 摩尔折射率: 97.7651 cm^3
• 极化性: 37.495674 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.23
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5