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

• ChemBase编号: 699107
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(Cc2ncccc2F)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1ncccc1F
• InChI: InChI=1S/C18H22FN3O/c1-14-12-22(15-5-7-16(23-2)8-6-15)11-10-21(14)13-18-17(19)4-3-9-20-18/h3-9,14H,10-13H2,1-2H3
• InChIKey: YYJDSSGMVBKGDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.228
• LogD (pH = 7.4): 2.897441
• Log P: 2.9182875
• 摩尔折射率: 89.5686 cm^3
• 极化性: 34.1757 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: 2.15
• LOG S: -2.33
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4