6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 850042
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H20ClN3O3/c1-11-7-13(19)4-5-15(11)17(24)12-3-2-6-22(9-12)10-14-8-16(23)21-18(25)20-14/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H2,20,21,23,25)
• InChIKey: VFCTVIZCAUPSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6896925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6926972
• LogD (pH = 7.4): 1.986898
• Log P: 2.1093414
• Molar Refractivity: 96.9499 cm^3
• Polarizability: 36.560516 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -4.46
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4