5-chloro-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 489652
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H19ClN4O2/c1-11-3-2-4-15-16(11)23-17(22-15)12-5-7-24(8-6-12)19(26)14-9-13(20)10-21-18(14)25/h2-4,9-10,12H,5-8H2,1H3,(H,21,25)(H,22,23)
• InChIKey: VZVQLKDBFOVNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-3-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.236972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5900403
• LogD (pH = 7.4): 1.9327829
• Log P: 1.9455575
• Molar Refractivity: 100.64 cm^3
• Polarizability: 38.975193 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.73
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2