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

• ChemBase ID: 678103
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: C1(c2nc(ncc2)NCC2OCCCC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCC1CCCCO1
• InChI: InChI=1S/C21H27ClN4O/c22-18-7-2-1-6-17(18)21(9-12-23-13-10-21)19-8-11-24-20(26-19)25-15-16-5-3-4-14-27-16/h1-2,6-8,11,16,23H,3-5,9-10,12-15H2,(H,24,25,26)
• InChIKey: KUMPUCKRXHRFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3790681
• LogD (pH = 7.4): 1.1838421
• Log P: 3.5932684
• Molar Refractivity: 120.6361 cm^3
• Polarizability: 42.07374 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -3.52
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5