2-[3-(3-methoxybenzoyl)piperidin-1-yl]-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 439601
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c(N2CC(C(=O)c3cc(OC)ccc3)CCC2)nccc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N3O3/c1-29-19-9-4-7-17(15-19)21(27)18-8-6-14-26(16-18)22-20(10-5-11-24-22)23(28)25-12-2-3-13-25/h4-5,7,9-11,15,18H,2-3,6,8,12-14,16H2,1H3
• InChIKey: GFYUDBATBZDVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: (3-methoxyphenyl){1-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.120594
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8745952
• LogD (pH = 7.4): 2.985815
• Log P: 2.9874506
• Molar Refractivity: 113.5642 cm^3
• Polarizability: 42.52816 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.56
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5