(1R,2S)-2-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]-N-methylcyclohexane-1-carboxamide

• ChemBase ID: 563726
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O4/c1-21-19(25)16-8-3-4-9-17(16)20(26)22-10-11-23(18(24)13-22)14-6-5-7-15(12-14)27-2/h5-7,12,16-17H,3-4,8-11,13H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: ZAKRYXQUZNBNNA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-2-{[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]carbonyl}-N-methylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6171987
• LogD (pH = 7.4): 0.61719906
• Log P: 0.61719906
• Molar Refractivity: 100.3923 cm^3
• Polarizability: 38.975075 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.5
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4