(2S)-2-(2,3-difluorophenyl)-2-[4-(piperidin-1-yl)butanamido]acetic acid

• ChemBase编号: 785503
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: c1([C@@H](C(=O)O)NC(=O)CCCN2CCCCC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1F)F)C(=O)O)CCCN1CCCCC1
• InChI: InChI=1S/C17H22F2N2O3/c18-13-7-4-6-12(15(13)19)16(17(23)24)20-14(22)8-5-11-21-9-2-1-3-10-21/h4,6-7,16H,1-3,5,8-11H2,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: XDMZDUYFSLUZGV-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2168822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57190937
• LogD (pH = 7.4): -0.5728377
• Log P: -0.5707065
• 摩尔折射率: 85.2633 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7