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

• ChemBase ID: 432749
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: n1(c(CN2CC(C(=O)c3c(cc(cc3)OC)OC)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-30-20-8-9-21(22(13-20)31-2)24(29)17-5-3-11-27(15-17)16-19-6-4-12-28(19)23-10-7-18(25)14-26-23/h4,6-10,12-14,17H,3,5,11,15-16H2,1-2H3
• InChIKey: VMPRULWEVWCPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 5-chloro-2-(2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: (1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)(2,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20792
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4149442
• LogD (pH = 7.4): 4.0679955
• Log P: 4.4449067
• Molar Refractivity: 132.1634 cm^3
• Polarizability: 46.979984 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: 4.86
• LOG S: -4.12
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5