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

• ChemBase ID: 350971
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cscc1
• InChI: InChI=1S/C18H29N3O2S/c1-19-7-9-20(10-8-19)17-4-6-21(13-15(17)3-2-11-22)18(23)16-5-12-24-14-16/h5,12,14-15,17,22H,2-4,6-11,13H2,1H3/t15-,17+/m1/s1
• InChIKey: HNPDWIRXLHWYCV-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2685552
• LogD (pH = 7.4): -0.6144806
• Log P: 0.8573882
• Molar Refractivity: 99.0839 cm^3
• Polarizability: 37.98703 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -2.88
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5