7-methanesulfonyl-4-methyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline

• ChemBase ID: 353857
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2CCC(CC2)C)CC1
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H30N4O3S/c1-15-6-10-25(11-7-15)21(27)17-8-12-26(13-9-17)22-23-16(2)19-5-4-18(30(3,28)29)14-20(19)24-22/h4-5,14-15,17H,6-13H2,1-3H3
• InChIKey: PZCVWCQCMNYKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-4-methyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
• IUPAC Traditional name: 7-methanesulfonyl-4-methyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
• Synonyms: 4-methyl-2-{4-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-7-(methylsulfonyl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.034334
• LogD (pH = 7.4): 2.0344746
• Log P: 2.0344765
• Molar Refractivity: 118.4583 cm^3
• Polarizability: 46.78478 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.68
• LOG S: -4.13
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2