1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)azetidin-3-ol

• ChemBase编号: 624029
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(CC(C1)O)Cc1ccc(cc1)OCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CC(C1)O
• InChI: InChI=1S/C18H29N3O2/c1-2-19-7-9-20(10-8-19)11-12-23-18-5-3-16(4-6-18)13-21-14-17(22)15-21/h3-6,17,22H,2,7-15H2,1H3
• InChIKey: BAUKBBUKVYSNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)azetidin-3-ol
• 别名: 1-{4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.792513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7010624
• LogD (pH = 7.4): 0.041410364
• Log P: 1.1776835
• 摩尔折射率: 93.8752 cm^3
• 极化性: 36.84562 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.87
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7