methyl 6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase ID: 504139
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N4O3/c1-24-17(23)14-11-15(19-12-18-14)20-9-5-13(6-10-20)16(22)21-7-3-2-4-8-21/h11-13H,2-10H2,1H3
• InChIKey: HDTKDTCYDXODEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carboxylate
• Synonyms: methyl 6-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5050772
• LogD (pH = 7.4): 1.5054457
• Log P: 1.5054505
• Molar Refractivity: 91.2572 cm^3
• Polarizability: 34.16018 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -2.57
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4