2-(4-fluorophenyl)-2-[2-(1-propylpiperidin-4-yl)acetamido]acetic acid

• ChemBase编号: 550215
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C(NC(=O)CC1CCN(CC1)CCC)(C(=O)O)c1ccc(cc1)F
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H25FN2O3/c1-2-9-21-10-7-13(8-11-21)12-16(22)20-17(18(23)24)14-3-5-15(19)6-4-14/h3-6,13,17H,2,7-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: LKBDKOGDTUPWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-[2-(1-propylpiperidin-4-yl)acetamido]acetic acid
• IUPAC传统名: (4-fluorophenyl)[2-(1-propylpiperidin-4-yl)acetamido]acetic acid
• 别名: (4-fluorophenyl){[(1-propyl-4-piperidinyl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4433935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42871252
• LogD (pH = 7.4): -0.4296308
• Log P: -0.42667392
• 摩尔折射率: 89.5955 cm^3
• 极化性: 34.63256 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.86
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7