N-[(3R,4R)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 591530
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H25N3O3/c1-21(2,15-8-4-3-5-9-15)20(27)24-13-11-16(18(25)14-24)23-19(26)17-10-6-7-12-22-17/h3-10,12,16,18,25H,11,13-14H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
• InChIKey: BUYLIYAPPIABNB-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7124691
• LogD (pH = 7.4): 1.7124859
• Log P: 1.7124863
• Molar Refractivity: 102.121 cm^3
• Polarizability: 39.538307 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.81
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4