2-[2-(dimethylamino)-2-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid

• ChemBase编号: 343653
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(=O)(N(C1CCN(CC1)C)CC(=O)O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C1CCN(CC1)C)CC(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H26FN3O3/c1-20(2)17(13-4-6-14(19)7-5-13)18(25)22(12-16(23)24)15-8-10-21(3)11-9-15/h4-7,15,17H,8-12H2,1-3H3,(H,23,24)
• InChIKey: HFJUUACAOZCVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid
• IUPAC传统名: [2-(dimethylamino)-2-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid
• 别名: N-[(dimethylamino)(4-fluorophenyl)acetyl]-N-(1-methyl-4-piperidinyl)glycine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.76689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3927574
• LogD (pH = 7.4): -2.0106905
• Log P: -1.967269
• 摩尔折射率: 93.7983 cm^3
• 极化性: 36.162224 Å^3
• 极化表面积: 64.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 64.09 Å^2