[(3R,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 437900
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H25N5O3/c24-12-14-7-13(9-22-3-5-26-6-4-22)10-23(11-14)18(25)15-1-2-16-17(8-15)20-21-19-16/h1-2,8,13-14,24H,3-7,9-12H2,(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: PXGXXQPHCXPDLF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.251425
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8608589
• LogD (pH = 7.4): -0.40938395
• Log P: -0.3927017
• Molar Refractivity: 98.4762 cm^3
• Polarizability: 38.253902 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.04
• LOG S: -2.66
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 4