(3R,4R)-N-(cyclohexylmethyl)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase ID: 420784
• Molecular Formular: C19H34N2O3
• Molecular Mass: 338.48486
• Monoisotopic Mass: 338.25694296
• SMILES: N1(C(=O)NCC2CCCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c1-15-14-21(18(22)20-13-16-5-3-2-4-6-16)10-9-19(15,23)17-7-11-24-12-8-17/h15-17,23H,2-14H2,1H3,(H,20,22)/t15-,19+/m1/s1
• InChIKey: QDRUDZHLRKGDPL-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-(cyclohexylmethyl)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-(cyclohexylmethyl)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-(cyclohexylmethyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5644153
• LogD (pH = 7.4): 1.5644163
• Log P: 1.5644163
• Molar Refractivity: 94.9015 cm^3
• Polarizability: 37.20203 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.13
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3