N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 386520
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccc(cc2)Cl)c(ncnc1)C
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1cncnc1C
• InChI: InChI=1S/C19H23ClN4O/c1-14-17(11-21-13-23-14)19(25)22-12-18(24-9-3-2-4-10-24)15-5-7-16(20)8-6-15/h5-8,11,13,18H,2-4,9-10,12H2,1H3,(H,22,25)
• InChIKey: NKRJPDXFEWGSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8490466
• LogD (pH = 7.4): 2.3152153
• Log P: 2.5127175
• Molar Refractivity: 100.5376 cm^3
• Polarizability: 38.284912 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.63
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5