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 ID: 655950
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.123004
• LogD (pH = 7.4): -0.45669693
• Log P: 0.9833284
• Molar Refractivity: 112.8072 cm^3
• Polarizability: 42.6226 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: -0.77
• LOG S: -2.69
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5