3-[(3R,4S)-1-(2-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 794225
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(OCC)cccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccccc1OCC
• InChI: InChI=1S/C22H35N3O3/c1-3-28-21-9-5-4-8-19(21)22(27)25-11-10-20(18(17-25)7-6-16-26)24-14-12-23(2)13-15-24/h4-5,8-9,18,20,26H,3,6-7,10-17H2,1-2H3/t18-,20+/m1/s1
• InChIKey: AHFWXVRDLGTXPY-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(2-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(2-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8526239
• LogD (pH = 7.4): -0.20036003
• Log P: 1.2760829
• Molar Refractivity: 113.1899 cm^3
• Polarizability: 43.675808 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.43
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7