N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide

• ChemBase ID: 409822
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1(c(ncc1)C)CCCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCCn1ccnc1C
• InChI: InChI=1S/C13H22N4O2/c1-10-15-6-8-17(10)7-2-3-13(19)16-11-4-5-14-9-12(11)18/h6,8,11-12,14,18H,2-5,7,9H2,1H3,(H,16,19)/t11-,12-/m1/s1
• InChIKey: LCOYNKGFNJDHST-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylimidazol-1-yl)butanamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.5947924
• LogD (pH = 7.4): -3.6575007
• Log P: -1.4246292
• Molar Refractivity: 71.8616 cm^3
• Polarizability: 28.12721 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.77
• LOG S: -0.94
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5