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

• ChemBase ID: 552750
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.400801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8060459
• LogD (pH = 7.4): -0.13956499
• Log P: 1.1268677
• Molar Refractivity: 116.6624 cm^3
• Polarizability: 45.405678 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -3.0
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5