N-benzyl-N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 424987
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(CC2CC2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CC1)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C27H32N4O3S/c1-19-24-13-12-23(35(2,33)34)15-25(24)29-27(28-19)30-14-6-9-22(18-30)26(32)31(17-21-10-11-21)16-20-7-4-3-5-8-20/h3-5,7-8,12-13,15,21-22H,6,9-11,14,16-18H2,1-2H3
• InChIKey: BWLZXOAWQGYUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-benzyl-N-(cyclopropylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672234
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5579088
• LogD (pH = 7.4): 3.5580473
• Log P: 3.5580492
• Molar Refractivity: 138.1683 cm^3
• Polarizability: 54.533348 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.06
• LOG S: -5.15
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6