2-[3-(azocane-1-carbonyl)piperidin-1-yl]-7-methanesulfonyl-4-methylquinazoline

• ChemBase ID: 404689
• Molecular Formular: C23H32N4O3S
• Molecular Mass: 444.59018
• Monoisotopic Mass: 444.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N2CCCCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCCCCC1)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H32N4O3S/c1-17-20-11-10-19(31(2,29)30)15-21(20)25-23(24-17)27-14-8-9-18(16-27)22(28)26-12-6-4-3-5-7-13-26/h10-11,15,18H,3-9,12-14,16H2,1-2H3
• InChIKey: CKYCHUHWEZPGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(azocane-1-carbonyl)piperidin-1-yl]-7-methanesulfonyl-4-methylquinazoline
• IUPAC Traditional name: 2-[3-(azocane-1-carbonyl)piperidin-1-yl]-7-methanesulfonyl-4-methylquinazoline
• Synonyms: 2-[3-(1-azocanylcarbonyl)-1-piperidinyl]-4-methyl-7-(methylsulfonyl)quinazoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.672234
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7923615
• LogD (pH = 7.4): 2.7925005
• Log P: 2.7925022
• Molar Refractivity: 122.9577 cm^3
• Polarizability: 48.62509 Å^3
• Polar Surface Area: 83.47 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -3.61
• Polar Surface Area: 83.47 Å^2