3-[(3R,4S)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 517936
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1n(cc(c1)CCN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H33N5O2/c1-21-9-11-24(12-10-21)18-6-8-23(15-17(18)3-4-19(25)26)7-5-16-13-20-22(2)14-16/h13-14,17-18H,3-12,15H2,1-2H3,(H,25,26)/t17-,18+/m1/s1
• InChIKey: QQSYLPTZSGITEW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0294547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.488924
• LogD (pH = 7.4): -2.7413344
• Log P: -2.2963498
• 摩尔折射率: 115.0441 cm^3
• 极化性: 40.07901 Å^3
• 极化表面积: 64.84 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: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.64
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7