3-(cyclopropylmethyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 503788
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O)CC1CC1
• InChI: InChI=1S/C16H21N3O5/c1-18-8-11(12(20)17-15(18)24)13(21)19-6-2-5-16(9-19,14(22)23)7-10-3-4-10/h8,10H,2-7,9H2,1H3,(H,22,23)(H,17,20,24)
• InChIKey: CQDFEYHJWQWNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.2805868
• LogD (pH = 7.4): -2.989963
• Log P: 0.0935006
• Molar Refractivity: 83.2332 cm^3
• Polarizability: 32.068005 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.1417675
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.62
• LOG S: -2.43
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2