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

• ChemBase ID: 673960
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)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)cco2
• InChI: InChI=1S/C22H31N3O3/c1-23-9-11-24(12-10-23)20-6-8-25(16-19(20)3-2-13-26)22(27)18-4-5-21-17(15-18)7-14-28-21/h4-5,7,14-15,19-20,26H,2-3,6,8-13,16H2,1H3/t19-,20+/m1/s1
• InChIKey: KMNMMBBQQPQUHH-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1-benzofuran-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1-benzofuran-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(1-benzofuran-5-ylcarbonyl)-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): -1.9012338
• LogD (pH = 7.4): -0.25474784
• Log P: 1.2360697
• Molar Refractivity: 110.8192 cm^3
• Polarizability: 43.694588 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.41
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5