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

• ChemBase ID: 713863
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)cc(n[nH]1)C(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(2)16-8-17(20-19-16)18(24)22-10-14(7-15(11-22)12-23)9-21-3-5-25-6-4-21/h8,13-15,23H,3-7,9-12H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: VLLJZCDFAXYUKD-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.723783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6186962
• LogD (pH = 7.4): -0.092098534
• Log P: 0.15062974
• Molar Refractivity: 97.8339 cm^3
• Polarizability: 37.088524 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.37
• LOG S: -1.9
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5