2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase ID: 344677
• Molecular Formular: C18H31N5O3
• Molecular Mass: 365.47044
• Monoisotopic Mass: 365.24268988
• SMILES: n1c(ccn1C)NC(=O)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O3/c1-17(2)13-23(12-16(24)19-15-4-6-21(3)20-15)7-5-18(17,25)14-22-8-10-26-11-9-22/h4,6,25H,5,7-14H2,1-3H3,(H,19,20,24)
• InChIKey: ZXSSQAFOLUSQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC Traditional name: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.392275
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2232056
• LogD (pH = 7.4): -0.6310539
• Log P: 0.13841978
• Molar Refractivity: 113.0337 cm^3
• Polarizability: 38.812824 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.4
• LOG S: -2.21
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5