2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase ID: 683864
• Molecular Formular: C18H31N5O3
• Molecular Mass: 365.47044
• Monoisotopic Mass: 365.24268988
• SMILES: n1c(ccn1C)NC(=O)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C18H31N5O3/c1-21-6-5-17(20-21)19-18(25)14-22-7-4-16(15(13-22)3-2-10-24)23-8-11-26-12-9-23/h5-6,15-16,24H,2-4,7-14H2,1H3,(H,19,20,25)/t15-,16+/m1/s1
• InChIKey: RGNRUJIVRYBTHP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC Traditional name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• Synonyms: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.393851
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1964772
• LogD (pH = 7.4): -1.1473778
• Log P: -0.1351398
• Molar Refractivity: 113.6396 cm^3
• Polarizability: 38.812824 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.33
• LOG S: -2.89
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7