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

• ChemBase ID: 721889
• Molecular Formular: C21H32ClN3O2
• Molecular Mass: 393.95068
• Monoisotopic Mass: 393.21830496
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)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(c(c1)Cl)C
• InChI: InChI=1S/C21H32ClN3O2/c1-16-5-6-17(14-19(16)22)21(27)25-8-7-20(18(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5-6,14,18,20,26H,3-4,7-13,15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: RPFRFVUKWCDTQY-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3-chloro-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): -0.94755816
• LogD (pH = 7.4): 0.6956957
• Log P: 2.1944122
• Molar Refractivity: 111.8241 cm^3
• Polarizability: 42.946712 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: 0.91
• LOG S: -2.85
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5