4-[4-(2-chlorophenyl)piperidin-4-yl]-2-cyclopentylpyrimidine

• ChemBase ID: 408620
• Molecular Formular: C20H24ClN3
• Molecular Mass: 341.87766
• Monoisotopic Mass: 341.16587546
• SMILES: n1c(C2(c3c(Cl)cccc3)CCNCC2)ccnc1C1CCCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)C1CCCC1
• InChI: InChI=1S/C20H24ClN3/c21-17-8-4-3-7-16(17)20(10-13-22-14-11-20)18-9-12-23-19(24-18)15-5-1-2-6-15/h3-4,7-9,12,15,22H,1-2,5-6,10-11,13-14H2
• InChIKey: KRVFAVZKYJIXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3104639
• LogD (pH = 7.4): 2.217246
• Log P: 4.6386056
• Molar Refractivity: 108.8662 cm^3
• Polarizability: 38.324295 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: 3.59
• LOG S: -3.75
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3