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

• ChemBase ID: 546563
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)c2ccc(cc2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-7-18(8-6-17)21(26)24-10-9-20(19(16-24)4-3-15-25)23-13-11-22(2)12-14-23/h5-8,19-20,25H,3-4,9-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: YOXAHOXUQMTEFY-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(4-methylbenzoyl)-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): -1.5559204
• LogD (pH = 7.4): 0.08428183
• Log P: 1.5903676
• Molar Refractivity: 107.0193 cm^3
• Polarizability: 41.080894 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: 0.11
• LOG S: -3.23
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5