2-(4-fluoro-3-methylphenyl)-2-{methyl[4-(morpholin-4-yl)butyl]amino}acetic acid

• ChemBase编号: 646646
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: c1(C(C(=O)O)N(CCCCN2CCOCC2)C)cc(c(cc1)F)C
• Canonical SMILES: CN(C(c1ccc(c(c1)C)F)C(=O)O)CCCCN1CCOCC1
• InChI: InChI=1S/C18H27FN2O3/c1-14-13-15(5-6-16(14)19)17(18(22)23)20(2)7-3-4-8-21-9-11-24-12-10-21/h5-6,13,17H,3-4,7-12H2,1-2H3,(H,22,23)
• InChIKey: QPWPQBXEELTDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-{methyl[4-(morpholin-4-yl)butyl]amino}acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)({methyl[4-(morpholin-4-yl)butyl]amino})acetic acid
• 别名: (4-fluoro-3-methylphenyl)[methyl(4-morpholin-4-ylbutyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5487536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7679654
• LogD (pH = 7.4): -0.2950508
• Log P: -0.15733415
• 摩尔折射率: 92.2918 cm^3
• 极化性: 35.550613 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8