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

• ChemBase ID: 757575
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(occ3)cc2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H33N3O2/c1-23-9-11-25(12-10-23)21-6-8-24(17-20(21)3-2-13-26)16-18-4-5-22-19(15-18)7-14-27-22/h4-5,7,14-15,20-21,26H,2-3,6,8-13,16-17H2,1H3/t20-,21+/m1/s1
• InChIKey: MMGIPKSJABWHPC-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-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): -3.7397082
• LogD (pH = 7.4): -0.69198644
• Log P: 1.8794739
• Molar Refractivity: 110.4901 cm^3
• Polarizability: 44.259052 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.11
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6