1-({6-[3-fluoro-5-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 718090
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1c(c2cc(cc(c2)F)OC(C)C)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cc(F)cc(c1)OC(C)C
• InChI: InChI=1S/C20H26FN3O/c1-15(2)25-19-11-17(10-18(21)12-19)20-5-4-16(13-22-20)14-24-8-6-23(3)7-9-24/h4-5,10-13,15H,6-9,14H2,1-3H3
• InChIKey: ZQWVUBNQHLSRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[3-fluoro-5-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-{[6-(3-fluoro-5-isopropoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(3-fluoro-5-isopropoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6692027
• LogD (pH = 7.4): 2.4439266
• Log P: 3.3355792
• 摩尔折射率: 99.1051 cm^3
• 极化性: 39.613453 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.45
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5