(1r,4r)-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide

• ChemBase ID: 845901
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(Cc2ccncc2)CC(OCC1)CCNC(=O)[C@@H]1CC[C@H](CC1)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)NCCC1OCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2/c1-16-2-4-18(5-3-16)20(24)22-11-8-19-15-23(12-13-25-19)14-17-6-9-21-10-7-17/h6-7,9-10,16,18-19H,2-5,8,11-15H2,1H3,(H,22,24)/t16-,18-,19?
• InChIKey: TUQSDECZLIOKMX-NTPOMRHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide
• Synonyms: trans-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.01813 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.748732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85030854
• LogD (pH = 7.4): 1.9509026
• Log P: 2.0205805
• Molar Refractivity: 99.1983 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -1.61