3-[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 822770
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c12c(CN3C[C@H]([C@@H](N4CCOCC4)CC3)CCCO)cccc1non2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H28N4O3/c24-10-2-4-15-13-22(7-6-18(15)23-8-11-25-12-9-23)14-16-3-1-5-17-19(16)21-26-20-17/h1,3,5,15,18,24H,2,4,6-14H2/t15-,18+/m1/s1
• InChIKey: CWUCGIRTKXTRTE-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-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): -3.253489
• LogD (pH = 7.4): -0.95349556
• Log P: 1.0047532
• Molar Refractivity: 100.7502 cm^3
• Polarizability: 39.81516 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.71
• LOG S: -1.43
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 6