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

• ChemBase编号: 401699
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(c(OC(C)C)ccc(c1)Cl)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cc(Cl)ccc1OC(C)C
• InChI: InChI=1S/C20H26ClN3O/c1-15(2)25-20-7-5-17(21)12-18(20)19-6-4-16(13-22-19)14-24-10-8-23(3)9-11-24/h4-7,12-13,15H,8-11,14H2,1-3H3
• InChIKey: PZSHTXDLZKOTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[5-chloro-2-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-{[6-(5-chloro-2-isopropoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(5-chloro-2-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): 1.141231
• LogD (pH = 7.4): 2.9158185
• Log P: 3.7969217
• 摩尔折射率: 103.6935 cm^3
• 极化性: 41.836384 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: 2.54
• LOG S: -2.98
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5