(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 384247
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H29NO4/c1-15-14-22(9-8-21(15,24)18-6-11-25-12-7-18)20(23)17-4-5-19-16(13-17)3-2-10-26-19/h4-5,13,15,18,24H,2-3,6-12,14H2,1H3/t15-,21+/m1/s1
• InChIKey: PVJCWWXPKUQGRH-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7409626
• LogD (pH = 7.4): 1.7409627
• Log P: 1.7409629
• Molar Refractivity: 100.6274 cm^3
• Polarizability: 38.676388 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.67
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2