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

• ChemBase编号: 655950
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H35N5O2/c1-24-10-12-25(13-11-24)19-8-9-26(15-16(19)5-4-14-27)21(28)20-17-6-2-3-7-18(17)22-23-20/h16,19,27H,2-15H2,1H3,(H,22,23)/t16-,19+/m1/s1
• InChIKey: WACFYMLLZIFSJD-APWZRJJASA-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]propan-1-ol
• 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]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.960036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.123004
• LogD (pH = 7.4): -0.45669693
• Log P: 0.9833284
• 摩尔折射率: 112.8072 cm^3
• 极化性: 42.6226 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.69
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5