{4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 533328
• 分子式: C12H15ClFNO2
• 平均质量: 259.7044032
• 单一同位素质量: 259.07753463
• SMILES: N1(C(COCC1)CO)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OCC1COCCN1Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H15ClFNO2/c13-11-5-9(1-2-12(11)14)6-15-3-4-17-8-10(15)7-16/h1-2,5,10,16H,3-4,6-8H2
• InChIKey: DKZJJEVHKUNTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl}methanol
• 别名: [4-(3-chloro-4-fluorobenzyl)morpholin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.038294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6243927
• LogD (pH = 7.4): 1.8095986
• Log P: 1.8125538
• 摩尔折射率: 64.6589 cm^3
• 极化性: 25.105707 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.83
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3