(2R,6S)-4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase ID: 542712
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(C(=O)N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-15-13-25(14-16(2)27-15)18-8-10-24(11-9-18)21(26)19-12-22-23-20(19)17-6-4-3-5-7-17/h12,15-18H,3-11,13-14H2,1-2H3,(H,22,23)/t15-,16+
• InChIKey: AFRLRWZIGJTZLF-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.201496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.045982447
• LogD (pH = 7.4): 1.8033984
• Log P: 2.4617503
• Molar Refractivity: 107.7741 cm^3
• Polarizability: 41.23775 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.98
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3