1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 705297
• Molecular Formular: C20H34N4O3
• Molecular Mass: 378.50896
• Monoisotopic Mass: 378.26309097
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H34N4O3/c1-15-16(2)21-24(17(15)3)12-18(25)23-7-6-20(26,19(4,5)13-23)14-22-8-10-27-11-9-22/h26H,6-14H2,1-5H3
• InChIKey: VXONIKFIFSWLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• Synonyms: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.14613144
• Log P: 0.3774991
• Molar Refractivity: 116.9108 cm^3
• Polarizability: 40.81241 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.928158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8718014

供应商提供(Chembridge)

• Log P: 1.74
• LOG S: -3.45
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1