(3R,5S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 608316
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NC2(CC2)Cc2cc(ccc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H31N3O3/c1-16-3-2-4-17(11-16)13-22(5-6-22)24-20(26)18-12-19(15-23-14-18)21(27)25-7-9-28-10-8-25/h2-4,11,18-19,23H,5-10,12-15H2,1H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: JTGFCGLMHBQFLG-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[1-(3-methylbenzyl)cyclopropyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8657141
• LogD (pH = 7.4): -0.3896048
• Log P: 1.1693231
• Molar Refractivity: 107.9258 cm^3
• Polarizability: 42.16821 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5