7-methanesulfonyl-2-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}-4-methylquinazoline

• ChemBase ID: 715312
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2C(c3c(OC)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1C1CCCN1C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C26H32N4O3S/c1-18-21-11-10-20(34(3,31)32)17-23(21)28-26(27-18)29-15-12-19(13-16-29)30-14-6-8-24(30)22-7-4-5-9-25(22)33-2/h4-5,7,9-11,17,19,24H,6,8,12-16H2,1-3H3
• InChIKey: IWLMLRIBOFTNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.007622689
• LogD (pH = 7.4): 1.5337744
• Log P: 3.2427437
• Molar Refractivity: 135.5083 cm^3
• Polarizability: 53.68715 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.61
• LOG S: -4.04
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3