N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 491761
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-14-10-23(19(26)21-18(14)25)13-17(24)20-16-8-5-9-22(12-16)11-15-6-3-2-4-7-15/h10,15-16H,2-9,11-13H2,1H3,(H,20,24)(H,21,25,26)
• InChIKey: LJPLXOIEWHHTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0657043
• LogD (pH = 7.4): -0.6336661
• Log P: 0.8838566
• Molar Refractivity: 99.0019 cm^3
• Polarizability: 38.473663 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.27
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5