4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase ID: 838506
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C2CCN(C(=O)c3cc(ncc3)NC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-11-22(12-14(2)24-13)16-5-8-21(9-6-16)18(23)15-4-7-20-17(10-15)19-3/h4,7,10,13-14,16H,5-6,8-9,11-12H2,1-3H3,(H,19,20)/t13-,14+
• InChIKey: IYXBMACQCXIVDR-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• Synonyms: 4-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7733259
• LogD (pH = 7.4): 0.07126746
• Log P: 0.7622572
• Molar Refractivity: 96.6434 cm^3
• Polarizability: 36.267498 Å^3
• Polar Surface Area: 57.7 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: 0.79
• LOG S: -2.3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3