2-(3-chloro-4-fluorophenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid

• ChemBase编号: 634715
• 分子式: C17H22ClFN2O3
• 平均质量: 356.8195832
• 单一同位素质量: 356.13029847
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)F)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H22ClFN2O3/c1-10(2)21-7-5-11(6-8-21)16(22)20-15(17(23)24)12-3-4-14(19)13(18)9-12/h3-4,9-11,15H,5-8H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: NRKYAXLTTBJVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid
• IUPAC传统名: (3-chloro-4-fluorophenyl)[(1-isopropylpiperidin-4-yl)formamido]acetic acid
• 别名: (3-chloro-4-fluorophenyl){[(1-isopropyl-4-piperidinyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2139235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11807543
• LogD (pH = 7.4): -0.11932142
• Log P: -0.11688967
• 摩尔折射率: 89.72 cm^3
• 极化性: 34.749783 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5