5-(2-chlorophenyl)-4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 515649
• Molecular Formular: C22H26ClN3
• Molecular Mass: 367.91494
• Monoisotopic Mass: 367.18152553
• SMILES: c1(c(C2CN(CC3CC=CCC3)CCC2)ncnc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cncnc1C1CCCN(C1)CC1CCC=CC1
• InChI: InChI=1S/C22H26ClN3/c23-21-11-5-4-10-19(21)20-13-24-16-25-22(20)18-9-6-12-26(15-18)14-17-7-2-1-3-8-17/h1-2,4-5,10-11,13,16-18H,3,6-9,12,14-15H2
• InChIKey: YMUBTLKGDQRQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-3-yl]pyrimidine
• Synonyms: 5-(2-chlorophenyl)-4-[1-(3-cyclohexen-1-ylmethyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3844252
• LogD (pH = 7.4): 2.420254
• Log P: 4.8272705
• Molar Refractivity: 109.6887 cm^3
• Polarizability: 43.25242 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.54
• LOG S: -4.72
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4