3-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 752247
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N2O5/c24-9-1-2-17-15-23(6-5-18(17)22-7-10-26-11-8-22)21(25)16-3-4-19-20(14-16)28-13-12-27-19/h3-4,14,17-18,24H,1-2,5-13,15H2/t17-,18+/m1/s1
• InChIKey: RLXFOMSQOBMUIA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6265706
• LogD (pH = 7.4): 0.06947262
• Log P: 0.5244587
• Molar Refractivity: 105.9599 cm^3
• Polarizability: 40.98016 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -2.77
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 5