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

• ChemBase编号: 636531
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(c(OC(C)C)cccc1F)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1c(F)cccc1OC(C)C
• InChI: InChI=1S/C20H26FN3O/c1-15(2)25-19-6-4-5-17(21)20(19)18-8-7-16(13-22-18)14-24-11-9-23(3)10-12-24/h4-8,13,15H,9-12,14H2,1-3H3
• InChIKey: NNURVPOLBFLWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[2-fluoro-6-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-{[6-(2-fluoro-6-isopropoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(2-fluoro-6-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): 0.69844586
• LogD (pH = 7.4): 2.4730315
• Log P: 3.3355792
• 摩尔折射率: 99.1051 cm^3
• 极化性: 39.62119 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: 2.43
• LOG S: -2.77
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5