N-(2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-yl)cyclopropanecarboxamide

• ChemBase ID: 762739
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(Nc1c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1)C1CC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H27N3O2/c26-19-13-15(6-9-18-4-1-2-10-23-18)12-17(14-19)21-20(5-3-11-24-21)25-22(27)16-7-8-16/h3,5,11-14,16,18,23,26H,1-2,4,6-10H2,(H,25,27)
• InChIKey: MYYOWVUIHKCBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-yl)cyclopropanecarboxamide
• Synonyms: N-{2-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]pyridin-3-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4681678
• LogD (pH = 7.4): 1.0611807
• Log P: 2.8497536
• Molar Refractivity: 107.3246 cm^3
• Polarizability: 42.450497 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.19
• LOG S: -3.15
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6