3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 417869
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N4O3/c1-11-13(22-9-8-21-11)14(20)18-12-4-2-7-19(10-12)15-16-5-3-6-17-15/h3,5-6,12H,2,4,7-10H2,1H3,(H,18,20)
• InChIKey: FRKAZDKOCZIQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: 3-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09551342
• LogD (pH = 7.4): 0.09765692
• Log P: 0.09768473
• Molar Refractivity: 83.647 cm^3
• Polarizability: 30.880848 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -3.85
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3