(2S)-2-(2,3-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid

• ChemBase编号: 486610
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: c1([C@H](NC(=O)CC2CCN(CC2)C(C)C)C(=O)O)c(c(F)ccc1)F
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N[C@@H](c1cccc(c1F)F)C(=O)O)C
• InChI: InChI=1S/C18H24F2N2O3/c1-11(2)22-8-6-12(7-9-22)10-15(23)21-17(18(24)25)13-4-3-5-14(19)16(13)20/h3-5,11-12,17H,6-10H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
• InChIKey: MQQRCONOEKHNEH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2,3-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid
• IUPAC传统名: (S)-(2,3-difluorophenyl)[2-(1-isopropylpiperidin-4-yl)acetamido]acetic acid
• 别名: (2S)-(2,3-difluorophenyl){[(1-isopropyl-4-piperidinyl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2641804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3909883
• LogD (pH = 7.4): -0.39314914
• Log P: -0.38967898
• 摩尔折射率: 89.7067 cm^3
• 极化性: 34.370308 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6