2-tert-butyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidine

• ChemBase ID: 777007
• Molecular Formular: C19H24ClN3
• Molecular Mass: 329.86696
• Monoisotopic Mass: 329.16587546
• SMILES: n1c(nccc1C1(c2c(Cl)cccc2)CCNCC1)C(C)(C)C
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)C(C)(C)C
• InChI: InChI=1S/C19H24ClN3/c1-18(2,3)17-22-11-8-16(23-17)19(9-12-21-13-10-19)14-6-4-5-7-15(14)20/h4-8,11,21H,9-10,12-13H2,1-3H3
• InChIKey: OQKSVFPXSGQWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5303999
• LogD (pH = 7.4): 2.4374259
• Log P: 4.8584757
• Molar Refractivity: 105.9674 cm^3
• Polarizability: 37.21248 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.43
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3