[1-methyl-4-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-2-yl]methanol

• ChemBase编号: 832709
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCN2CCOCC2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-20-6-7-22(15-18(20)16-23)14-17-2-4-19(5-3-17)25-13-10-21-8-11-24-12-9-21/h2-5,18,23H,6-16H2,1H3
• InChIKey: GHULRQYBMJDOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-4-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-2-yl]methanol
• IUPAC传统名: [1-methyl-4-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-2-yl]methanol
• 别名: {1-methyl-4-[4-(2-morpholin-4-ylethoxy)benzyl]piperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0264013
• LogD (pH = 7.4): -0.1357787
• Log P: 0.77390003
• 摩尔折射率: 100.1701 cm^3
• 极化性: 39.37442 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.89
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7