1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 528303
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17(27)18-5-3-6-19(15-18)22(28)25-9-8-21(20(16-25)7-4-14-26)24-12-10-23(2)11-13-24/h3,5-6,15,20-21,26H,4,7-14,16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: DNXAKJZWNUVVDV-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-(3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.832162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1201377
• LogD (pH = 7.4): -0.35026616
• Log P: 0.6345937
• Molar Refractivity: 112.3809 cm^3
• Polarizability: 43.049377 Å^3
• Polar Surface Area: 64.09 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: -0.63
• LOG S: -2.8
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6