N-[(3R,4R)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 588213
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c3c(ncc2)cccc3)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20-14-25(13-16-7-10-23-18-6-2-1-5-17(16)18)11-8-19(20)24-21(27)15-4-3-9-22-12-15/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H,24,27)/t19-,20-/m1/s1
• InChIKey: NRLIDTFWTJNOPM-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.73584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6932887
• LogD (pH = 7.4): 0.08284101
• Log P: 1.0485289
• Molar Refractivity: 102.9583 cm^3
• Polarizability: 40.9422 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.26
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4