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

• ChemBase ID: 775578
• Molecular Formular: C20H27ClN4
• Molecular Mass: 358.90818
• Monoisotopic Mass: 358.19242456
• SMILES: C1(c2nc(ncc2)NCCCCC)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CCCCCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C20H27ClN4/c1-2-3-6-12-23-19-24-13-9-18(25-19)20(10-14-22-15-11-20)16-7-4-5-8-17(16)21/h4-5,7-9,13,22H,2-3,6,10-12,14-15H2,1H3,(H,23,24,25)
• InChIKey: HJJDRLHBJJGRBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.926775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2841929
• LogD (pH = 7.4): 2.0890565
• Log P: 4.498578
• Molar Refractivity: 116.255 cm^3
• Polarizability: 40.269016 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.48
• LOG S: -4.63
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 7