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

• ChemBase ID: 586684
• Molecular Formular: C18H22ClN3
• Molecular Mass: 315.84038
• Monoisotopic Mass: 315.1502254
• SMILES: n1c(C2(c3c(Cl)cccc3)CCNCC2)ccnc1C(C)C
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H22ClN3/c1-13(2)17-21-10-7-16(22-17)18(8-11-20-12-9-18)14-5-3-4-6-15(14)19/h3-7,10,13,20H,8-9,11-12H2,1-2H3
• InChIKey: QOPAWRCEUGYWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-isopropylpyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9403509
• LogD (pH = 7.4): 1.846889
• Log P: 4.2685614
• Molar Refractivity: 101.4664 cm^3
• Polarizability: 35.369442 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.03
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3