1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 859875
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: N1(C(=O)CCCn2nccc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C18H30N4O3/c23-15-17-11-16(12-20-7-9-25-10-8-20)13-21(14-17)18(24)3-1-5-22-6-2-4-19-22/h2,4,6,16-17,23H,1,3,5,7-15H2/t16-,17+/m1/s1
• InChIKey: VXTFPRPDDILBBM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4500124
• LogD (pH = 7.4): -0.917962
• Log P: -0.6745133
• Molar Refractivity: 107.6623 cm^3
• Polarizability: 37.371487 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.35
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7