(2R,6S)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine

• ChemBase ID: 817985
• Molecular Formular: C18H27F3N4O
• Molecular Mass: 372.4283896
• Monoisotopic Mass: 372.21369616
• SMILES: c1(N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-13-11-25(12-14(2)26-13)16-5-9-24(10-6-16)17-22-8-4-15(23-17)3-7-18(19,20)21/h4,8,13-14,16H,3,5-7,9-12H2,1-2H3/t13-,14+
• InChIKey: VBQQNIIAPCZSDU-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.54513204
• LogD (pH = 7.4): 2.3053236
• Log P: 2.9446573
• Molar Refractivity: 95.0628 cm^3
• Polarizability: 35.398495 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.5
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4