5-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)pyrazin-2-ol

• ChemBase ID: 524922
• Molecular Formular: C21H25ClN4O2
• Molecular Mass: 400.9018
• Monoisotopic Mass: 400.16660374
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H25ClN4O2/c22-18-3-1-15(2-4-18)13-25-8-5-17(14-25)16-6-9-26(10-7-16)21(28)19-11-24-20(27)12-23-19/h1-4,11-12,16-17H,5-10,13-14H2,(H,24,27)
• InChIKey: JDLRPAKSFVZJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• IUPAC Traditional name: 5-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• Synonyms: 5-({4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.777898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61520237
• LogD (pH = 7.4): 0.9754584
• Log P: 2.2094061
• Molar Refractivity: 109.6429 cm^3
• Polarizability: 41.94263 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.89
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4