3-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 732955
• 分子式: C18H26ClFN4O2
• 平均质量: 384.8760432
• 单一同位素质量: 384.17283199
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H26ClFN4O2/c1-22-6-8-23(9-7-22)16-4-5-24(12-13(16)2-3-17(25)26)18-15(20)10-14(19)11-21-18/h10-11,13,16H,2-9,12H2,1H3,(H,25,26)/t13-,16+/m1/s1
• InChIKey: VZGWKXSILBRMRD-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8066308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.608987
• LogD (pH = 7.4): -0.6163945
• Log P: -0.60429645
• 摩尔折射率: 100.4494 cm^3
• 极化性: 38.235134 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -5.04
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5