4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine

• ChemBase ID: 566708
• Molecular Formular: C18H19ClN6
• Molecular Mass: 354.83666
• Monoisotopic Mass: 354.13597232
• SMILES: C1(c2nc(Cn3ncnc3)ncc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)Cn1cncn1
• InChI: InChI=1S/C18H19ClN6/c19-15-4-2-1-3-14(15)18(6-9-20-10-7-18)16-5-8-22-17(24-16)11-25-13-21-12-23-25/h1-5,8,12-13,20H,6-7,9-11H2
• InChIKey: NMQSHBDFENZRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.21138 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9738112
• LogD (pH = 7.4): -0.06348381
• Log P: 2.3539965
• Molar Refractivity: 119.8414 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -1.76