4-[(3-fluoropyridin-2-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 700738
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(CN(Cc2ncccc2F)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1ncccc1F
• InChI: InChI=1S/C19H24FN3O/c1-19(2)14-22(13-18-17(20)5-4-10-21-18)11-12-23(19)15-6-8-16(24-3)9-7-15/h4-10H,11-14H2,1-3H3
• InChIKey: AYCSAULAUSHBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluoropyridin-2-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-[(3-fluoropyridin-2-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(3-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1787417
• LogD (pH = 7.4): 3.14979
• Log P: 3.1988642
• 摩尔折射率: 94.2068 cm^3
• 极化性: 36.015846 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.89
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4