3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 577876
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(n[nH]c2c1CCCC2)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)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H33N5O3/c1-24-10-12-25(13-11-24)18-8-9-26(14-15(18)6-7-19(27)28)21(29)20-16-4-2-3-5-17(16)22-23-20/h15,18H,2-14H2,1H3,(H,22,23)(H,27,28)/t15-,18+/m1/s1
• InChIKey: GDDOQOCNCBBVPR-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6547995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6348643
• LogD (pH = 7.4): -1.6444268
• Log P: -1.6316415
• 摩尔折射率: 112.5439 cm^3
• 极化性: 42.54148 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -3.0
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5