N-[(3R,4R)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 702288
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-2-17-21-9-12-23(17)11-7-18(26)24-10-6-14(16(25)13-24)22-19(27)15-5-3-4-8-20-15/h3-5,8-9,12,14,16,25H,2,6-7,10-11,13H2,1H3,(H,22,27)/t14-,16-/m1/s1
• InChIKey: DJKCKMMKHCLJSH-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.374432
• LogD (pH = 7.4): -0.57740027
• Log P: -0.38045993
• Molar Refractivity: 99.441 cm^3
• Polarizability: 38.160763 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.52
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6