(2R,6S)-2,6-dimethyl-4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase ID: 786150
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-16-13-26(14-17(2)29-16)19-8-10-25(11-9-19)22(27)21-12-18(23-24-21)15-28-20-6-4-3-5-7-20/h3-7,12,16-17,19H,8-11,13-15H2,1-2H3,(H,23,24)/t16-,17+
• InChIKey: QRHBAEGOOOAFHE-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.08705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30635965
• LogD (pH = 7.4): 1.4471219
• Log P: 2.0895312
• Molar Refractivity: 112.5617 cm^3
• Polarizability: 43.112617 Å^3
• Polar Surface Area: 70.69 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: 1.9
• LOG S: -4.08
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5