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

• ChemBase ID: 817117
• Molecular Formular: C19H18ClN5
• Molecular Mass: 351.83272
• Monoisotopic Mass: 351.12507328
• SMILES: n1c(c2ncccn2)nccc1C1(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)c1ncccn1
• InChI: InChI=1S/C19H18ClN5/c20-15-5-2-1-4-14(15)19(7-12-21-13-8-19)16-6-11-24-18(25-16)17-22-9-3-10-23-17/h1-6,9-11,21H,7-8,12-13H2
• InChIKey: ZACNYVUJBBQLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(pyrimidin-2-yl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(pyrimidin-2-yl)pyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2,2'-bipyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37271184
• LogD (pH = 7.4): 1.2926685
• Log P: 3.6991243
• Molar Refractivity: 129.9909 cm^3
• Polarizability: 37.752766 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.58
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3