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

• ChemBase ID: 840061
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H27N5O2/c1-2-3-4-18-21-11-15(22-18)12-24-10-7-16(17(25)13-24)23-19(26)14-5-8-20-9-6-14/h5-6,8-9,11,16-17,25H,2-4,7,10,12-13H2,1H3,(H,21,22)(H,23,26)/t16-,17-/m1/s1
• InChIKey: ADUKQBDRONQSIR-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.196585
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0592924
• LogD (pH = 7.4): 0.42380133
• Log P: 0.5666141
• Molar Refractivity: 99.7392 cm^3
• Polarizability: 38.432884 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.77
• LOG S: -2.46
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 7