4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(furan-2-yl)pyrimidine

• ChemBase ID: 345080
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: n1c(c2occc2)nccc1C1(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)c1ccco1
• InChI: InChI=1S/C19H18ClN3O/c20-15-5-2-1-4-14(15)19(8-11-21-12-9-19)17-7-10-22-18(23-17)16-6-3-13-24-16/h1-7,10,13,21H,8-9,11-12H2
• InChIKey: DVGHZVDFEVWAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(furan-2-yl)pyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(2-furyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65501493
• LogD (pH = 7.4): 1.571242
• Log P: 3.9818656
• Molar Refractivity: 115.4426 cm^3
• Polarizability: 37.075615 Å^3
• Polar Surface Area: 50.95 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: 3.25
• LOG S: -3.44
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3