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

• ChemBase ID: 482258
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: [C@H]1([C@@H](CN(Cc2nc[nH]c2)CC1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H28N4O2/c21-7-1-2-14-11-19(12-15-10-17-13-18-15)4-3-16(14)20-5-8-22-9-6-20/h10,13-14,16,21H,1-9,11-12H2,(H,17,18)/t14-,16+/m1/s1
• InChIKey: UZCNDHNVSOIWCU-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(1H-imidazol-4-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9043176
• LogD (pH = 7.4): -1.5053241
• Log P: -0.3822676
• Molar Refractivity: 87.106 cm^3
• Polarizability: 33.990517 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.14
• LOG S: 0.51
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6