(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidin-3-ol

• ChemBase ID: 393860
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: N1(C(=O)c2cc3c(N(CCO3)C)cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C22H24N2O5/c1-23-8-9-27-20-11-15(2-4-17(20)23)22(26)24-7-6-16(18(25)12-24)14-3-5-19-21(10-14)29-13-28-19/h2-5,10-11,16,18,25H,6-9,12-13H2,1H3/t16-,18+/m0/s1
• InChIKey: CHTFSGHITVAMEK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9475557
• LogD (pH = 7.4): 1.9475586
• Log P: 1.9475586
• Molar Refractivity: 107.6896 cm^3
• Polarizability: 40.95905 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.16
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 2