3-[(3R,4S)-1-(1H-indole-6-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 705699
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H32N4O2/c1-24-10-12-25(13-11-24)21-7-9-26(16-19(21)3-2-14-27)22(28)18-5-4-17-6-8-23-20(17)15-18/h4-6,8,15,19,21,23,27H,2-3,7,9-14,16H2,1H3/t19-,21+/m1/s1
• InChIKey: FFMYSYRCGYEPME-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1H-indole-6-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1H-indole-6-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(1H-indol-6-ylcarbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9622304
• LogD (pH = 7.4): -0.31618062
• Log P: 1.1757082
• Molar Refractivity: 113.0646 cm^3
• Polarizability: 44.53296 Å^3
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.95
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 5