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

• ChemBase编号: 551084
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: N1(c2ncccc2F)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)c1ncccc1F
• InChI: InChI=1S/C18H27FN4O2/c1-21-9-11-22(12-10-21)16-6-8-23(13-14(16)4-5-17(24)25)18-15(19)3-2-7-20-18/h2-3,7,14,16H,4-6,8-13H2,1H3,(H,24,25)/t14-,16+/m1/s1
• InChIKey: OSEHLQFBYRQCMS-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6550713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2250249
• LogD (pH = 7.4): -1.2194053
• Log P: -1.2111007
• 摩尔折射率: 95.6446 cm^3
• 极化性: 36.309673 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: 0.59
• LOG S: -4.33
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5