3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 476608
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)CCCc2c[nH]nc2)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)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H33N5O3/c1-23-9-11-24(12-10-23)18-7-8-25(15-17(18)5-6-20(27)28)19(26)4-2-3-16-13-21-22-14-16/h13-14,17-18H,2-12,15H2,1H3,(H,21,22)(H,27,28)/t17-,18+/m1/s1
• InChIKey: RGBOTJXPTVTHMU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0669513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3730977
• LogD (pH = 7.4): -2.3724995
• Log P: -2.3643866
• 摩尔折射率: 108.6556 cm^3
• 极化性: 41.78001 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.28
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 8