2-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 846842
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C18H30N4O3/c1-2-17-19-3-4-21(17)13-18(24)22-11-15(9-16(12-22)14-23)10-20-5-7-25-8-6-20/h3-4,15-16,23H,2,5-14H2,1H3/t15-,16+/m1/s1
• InChIKey: SLUFQUZIDFVIMB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: [(3S*,5R*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4570494
• LogD (pH = 7.4): -1.1179465
• Log P: -0.6992406
• Molar Refractivity: 96.2236 cm^3
• Polarizability: 37.300552 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.99
• LOG S: -2.22
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6