3-(2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 737897
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1(c(CN2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C24H27N3O3/c1-29-22-10-9-18(14-23(22)30-2)24(28)19-6-4-12-26(16-19)17-21-8-5-13-27(21)20-7-3-11-25-15-20/h3,5,7-11,13-15,19H,4,6,12,16-17H2,1-2H3
• InChIKey: QHSQMXUGWJUSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-(2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: (3,4-dimethoxyphenyl)(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539743
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8351636
• LogD (pH = 7.4): 2.6803951
• Log P: 3.2464046
• Molar Refractivity: 127.0451 cm^3
• Polarizability: 45.78744 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.77
• LOG S: -3.18
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5