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

• ChemBase ID: 476495
• Molecular Formular: C20H33N3O2S
• Molecular Mass: 379.55992
• Monoisotopic Mass: 379.22934831
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cc(sc1)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1csc(c1)CC
• InChI: InChI=1S/C20H33N3O2S/c1-3-18-13-17(15-26-18)20(25)23-7-6-19(16(14-23)5-4-12-24)22-10-8-21(2)9-11-22/h13,15-16,19,24H,3-12,14H2,1-2H3/t16-,19+/m1/s1
• InChIKey: RXPWZGCZSDRYFK-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(5-ethyl-3-thienyl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1794307
• LogD (pH = 7.4): 0.47379157
• Log P: 1.9478177
• Molar Refractivity: 108.6642 cm^3
• Polarizability: 41.5851 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.62
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6