4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 715058
• Molecular Formular: C20H26ClN5
• Molecular Mass: 371.90694
• Monoisotopic Mass: 371.18767354
• SMILES: C1(c2nc(ncc2)NC2CCNCC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NC1CCNCC1
• InChI: InChI=1S/C20H26ClN5/c21-17-4-2-1-3-16(17)20(8-13-23-14-9-20)18-7-12-24-19(26-18)25-15-5-10-22-11-6-15/h1-4,7,12,15,22-23H,5-6,8-11,13-14H2,(H,24,25,26)
• InChIKey: BUTRUBDVQYWFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-4-piperidinyl-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 2.56
• LOG S: -3.09
• Polar Surface Area: 61.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -4.05788
• LogD (pH = 7.4): -2.5309095
• Log P: 2.3738687
• Molar Refractivity: 117.9368 cm^3
• Polarizability: 41.06535 Å^3
• Polar Surface Area: 61.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.186197
• H Acceptors: 5
• H Donor: 3