2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 423170
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)Oc1cc(c(CN2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-26-19-12-16(8-7-15(19)13-24-9-2-3-10-24)27-21-17(20(22)25)11-14-5-4-6-18(14)23-21/h7-8,11-12H,2-6,9-10,13H2,1H3,(H2,22,25)
• InChIKey: OXLMMYNXDFWXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.81232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.057529505
• LogD (pH = 7.4): 1.8295354
• Log P: 2.7720828
• Molar Refractivity: 104.5381 cm^3
• Polarizability: 39.75803 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6