1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-3-carboxylic acid

• ChemBase ID: 593710
• Molecular Formular: C18H17Cl2N3O4
• Molecular Mass: 410.25128
• Monoisotopic Mass: 409.0596114
• SMILES: c1(C(=O)N2CC(C(=O)O)CCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N3O4/c19-13-4-1-5-14(20)11(13)7-15-21-8-12(16(24)22-15)17(25)23-6-2-3-10(9-23)18(26)27/h1,4-5,8,10H,2-3,6-7,9H2,(H,26,27)(H,21,22,24)
• InChIKey: LYAVEILTYRFANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-3-carboxylic acid
• Synonyms: 1-{[2-(2,6-dichlorobenzyl)-4-hydroxypyrimidin-5-yl]carbonyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2375033
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6962553
• LogD (pH = 7.4): 0.4534442
• Log P: 3.9414456
• Molar Refractivity: 101.0723 cm^3
• Polarizability: 38.10171 Å^3
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.67
• LOG S: -3.62
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 4