2-chloro-6-methoxy-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 507534
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(c(cc(cc1OC)CN1CCN(c2cnccc2)CC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccnc2)cc(c1O)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-23-16-10-13(9-15(18)17(16)22)12-20-5-7-21(8-6-20)14-3-2-4-19-11-14/h2-4,9-11,22H,5-8,12H2,1H3
• InChIKey: YWNYXHVLQOLIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[4-(3-pyridinyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.483279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3868815
• LogD (pH = 7.4): 2.4886308
• Log P: 2.4398885
• 摩尔折射率: 92.2413 cm^3
• 极化性: 35.18356 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.33
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4