N-(1-cycloheptylpiperidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 410888
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-13-16(18(25)22-19(26)20-13)11-17(24)21-14-7-6-10-23(12-14)15-8-4-2-3-5-9-15/h14-15H,2-12H2,1H3,(H,21,24)(H2,20,22,25,26)
• InChIKey: BXHDBRMXMHVOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0993185
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3904426
• LogD (pH = 7.4): -1.1622292
• Log P: 0.54173434
• Molar Refractivity: 99.9763 cm^3
• Polarizability: 38.473663 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.45
• LOG S: -3.94
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4