2-(6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-3-yl)acetic acid

• ChemBase编号: 488785
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(c2ccc(c3ncc(CC(=O)O)cc3)cc2)C)CCOCC1
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H22N2O3/c1-14(21-8-10-24-11-9-21)16-3-5-17(6-4-16)18-7-2-15(13-20-18)12-19(22)23/h2-7,13-14H,8-12H2,1H3,(H,22,23)
• InChIKey: DZTFFSJHBWETNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• IUPAC传统名: (6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• 别名: {6-[4-(1-morpholin-4-ylethyl)phenyl]pyridin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3735828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14621991
• LogD (pH = 7.4): -0.3230754
• Log P: -0.12506099
• 摩尔折射率: 92.0089 cm^3
• 极化性: 37.10819 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.69
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5