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

• ChemBase编号: 552750
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(n[nH]c2c1cc(cc2)C)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]c2c1cc(C)cc2
• InChI: InChI=1S/C22H33N5O2/c1-16-5-6-19-18(14-16)21(24-23-19)22(29)27-8-7-20(17(15-27)4-3-13-28)26-11-9-25(2)10-12-26/h5-6,14,17,20,28H,3-4,7-13,15H2,1-2H3,(H,23,24)/t17-,20+/m1/s1
• InChIKey: IZXQKLJPOJYJEM-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 10.400801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8060459
• LogD (pH = 7.4): -0.13956499
• Log P: 1.1268677
• 摩尔折射率: 116.6624 cm^3
• 极化性: 45.405678 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: -0.49
• LOG S: -3.0
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5