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

• ChemBase编号: 622803
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)(CC1)Cn1nccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H33N5O3/c1-23-11-13-24(14-12-23)18-5-10-25(15-17(18)3-4-19(27)28)20(29)21(6-7-21)16-26-9-2-8-22-26/h2,8-9,17-18H,3-7,10-16H2,1H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: LSKGFPDSPZWPLR-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.021313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4252248
• LogD (pH = 7.4): -2.4258933
• Log P: -2.4173827
• 摩尔折射率: 121.4193 cm^3
• 极化性: 42.896564 Å^3
• 极化表面积: 81.91 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: -0.56
• LOG S: -2.97
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7