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

• ChemBase编号: 323394
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1C[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)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C21H33N5O3/c1-14-19(20(23-22-14)15-3-4-15)21(29)26-8-7-17(16(13-26)5-6-18(27)28)25-11-9-24(2)10-12-25/h15-17H,3-13H2,1-2H3,(H,22,23)(H,27,28)/t16-,17+/m1/s1
• InChIKey: DVHZLYLORPEYQC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6545703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4828098
• LogD (pH = 7.4): -2.4915948
• Log P: -2.4794805
• 摩尔折射率: 112.3368 cm^3
• 极化性: 42.53532 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: -0.08
• LOG S: -3.38
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6