3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 420656
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(n[nH]1)C(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H33N5O3/c1-14(2)16-12-17(22-21-16)20(28)25-7-6-18(15(13-25)4-5-19(26)27)24-10-8-23(3)9-11-24/h12,14-15,18H,4-11,13H2,1-3H3,(H,21,22)(H,26,27)/t15-,18+/m1/s1
• InChIKey: RTFNMDHFGUPMRP-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7264712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9430697
• LogD (pH = 7.4): -1.9515662
• Log P: -1.9391985
• 摩尔折射率: 109.0726 cm^3
• 极化性: 41.49795 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.62
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6