{1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 643971
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-8-20(15-25)9-7-12-24(14-20)18(26)17-13-21-19(22-16(17)2)23-10-5-4-6-11-23/h13,25H,3-12,14-15H2,1-2H3
• InChIKey: DPIOVJRIXIGHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• Synonyms: {1-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-3-propylpiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.070454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3171723
• LogD (pH = 7.4): 2.3179896
• Log P: 2.318
• Molar Refractivity: 104.6906 cm^3
• Polarizability: 39.230545 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.12