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

• ChemBase编号: 409840
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C18H25NO4/c20-18(21)11-15-13-22-10-9-19(15)12-14-5-1-4-8-17(14)23-16-6-2-3-7-16/h1,4-5,8,15-16H,2-3,6-7,9-13H2,(H,20,21)
• InChIKey: UPGRGKVCAYBENC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2014463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09611178
• LogD (pH = 7.4): -0.41881627
• Log P: 0.10424157
• 摩尔折射率: 87.0058 cm^3
• 极化性: 34.379414 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.59
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6