3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 703081
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H31N3O4/c1-15-5-6-17(19(25)21(15)2)20(26)23-8-7-18(16(14-23)4-3-11-24)22-9-12-27-13-10-22/h5-6,16,18,24H,3-4,7-14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: OTYFRHXPNYEONN-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• Synonyms: 3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.785089
• LogD (pH = 7.4): -1.0756352
• Log P: -0.5896488
• Molar Refractivity: 106.5237 cm^3
• Polarizability: 40.174908 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.37
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5