2-(4-fluoro-3-methylphenyl)-2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)acetic acid

• ChemBase编号: 862794
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(c1ccc(c(c1)C)F)C(=O)O)C
• InChI: InChI=1S/C19H29FN2O3/c1-14-12-16(4-5-17(14)20)18(19(23)24)21(2)13-15-6-8-22(9-7-15)10-11-25-3/h4-5,12,15,18H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: PWBBKZJUXQITTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)acetic acid
• 别名: (4-fluoro-3-methylphenyl)[{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.610443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0154
• LogD (pH = 7.4): -1.2948958
• Log P: -0.20343828
• 摩尔折射率: 97.0008 cm^3
• 极化性: 37.386276 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: 0.79
• LOG S: -4.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8