2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 705587
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H27N3O2/c1-12-11-22(9-8-19(12,24)14-5-3-6-14)18-15(17(20)23)10-13-4-2-7-16(13)21-18/h10,12,14,24H,2-9,11H2,1H3,(H2,20,23)/t12-,19+/m1/s1
• InChIKey: KTZLSPIYTZOXRW-BLVKFPJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5257378
• LogD (pH = 7.4): 2.1195111
• Log P: 2.1366143
• Molar Refractivity: 94.7523 cm^3
• Polarizability: 35.629314 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.81
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3