(4-{[2-(cyclopentyloxy)phenyl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 817964
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C17H25NO3/c19-12-15-13-20-10-9-18(15)11-14-5-1-4-8-17(14)21-16-6-2-3-7-16/h1,4-5,8,15-16,19H,2-3,6-7,9-13H2
• InChIKey: RLBYXTPYSFIUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(cyclopentyloxy)phenyl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(cyclopentyloxy)phenyl]methyl}morpholin-3-yl)methanol
• 别名: {4-[2-(cyclopentyloxy)benzyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5150671
• LogD (pH = 7.4): 2.2383826
• Log P: 2.262838
• 摩尔折射率: 82.5141 cm^3
• 极化性: 32.636936 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.69
• LOG S: -2.62
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5