1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 579418
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1c(N2CC(N3C(C)CCCC3)C2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H29N5O/c1-14-4-2-3-9-23(14)15-12-22(13-15)18-19-8-5-17(20-18)21-10-6-16(24)7-11-21/h5,8,14-16,24H,2-4,6-7,9-13H2,1H3
• InChIKey: WDRXNDIUWVSJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8282835
• LogD (pH = 7.4): 1.2831748
• Log P: 2.0309541
• Molar Refractivity: 97.8444 cm^3
• Polarizability: 36.556454 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -1.46
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3