1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 558656
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2CC(CC2)(c2ccccc2)O)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-7-21-24-18(2)16-22(25-21)26-13-10-20(11-14-26)27-15-12-23(28,17-27)19-8-5-4-6-9-19/h4-6,8-9,16,20,28H,3,7,10-15,17H2,1-2H3
• InChIKey: OHYVRWLSFNIHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6698885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.070763
• LogD (pH = 7.4): 1.6402398
• Log P: 3.4868948
• Molar Refractivity: 114.7204 cm^3
• Polarizability: 43.744064 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.52
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5