3-(2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 841809
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1(c(CN2CC(C(=O)c3cc(OC)ccc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H25N3O2/c1-28-22-10-2-6-18(14-22)23(27)19-7-4-12-25(16-19)17-21-9-5-13-26(21)20-8-3-11-24-15-20/h2-3,5-6,8-11,13-15,19H,4,7,12,16-17H2,1H3
• InChIKey: NYMFQKAPKKMSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-(2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: (3-methoxyphenyl)(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34898
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94328743
• LogD (pH = 7.4): 2.7985964
• Log P: 3.4040759
• Molar Refractivity: 120.5819 cm^3
• Polarizability: 43.283775 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.09
• LOG S: -3.25
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5