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

• ChemBase编号: 639232
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: c1([C@H](NC(=O)C2CCN(CC2)C(C)C)C(=O)O)c(c(F)ccc1)F
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N[C@@H](c1cccc(c1F)F)C(=O)O)C
• InChI: InChI=1S/C17H22F2N2O3/c1-10(2)21-8-6-11(7-9-21)16(22)20-15(17(23)24)12-4-3-5-13(18)14(12)19/h3-5,10-11,15H,6-9H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1
• InChIKey: MATNTKGHPGLNQN-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2141256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.579419
• LogD (pH = 7.4): -0.58066946
• Log P: -0.5782328
• 摩尔折射率: 85.1316 cm^3
• 极化性: 32.546673 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: 2.08
• LOG S: -3.46
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5