1-(4-methylpiperazin-1-yl)-3-[1-(quinazolin-4-yl)piperidin-3-yl]propan-1-one

• ChemBase ID: 765471
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(N2CC(CCC(=O)N3CCN(CC3)C)CCC2)c2c(ncn1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H29N5O/c1-24-11-13-25(14-12-24)20(27)9-8-17-5-4-10-26(15-17)21-18-6-2-3-7-19(18)22-16-23-21/h2-3,6-7,16-17H,4-5,8-15H2,1H3
• InChIKey: IKPPJMLTSWYJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-3-[1-(quinazolin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-3-[1-(quinazolin-4-yl)piperidin-3-yl]propan-1-one
• Synonyms: 4-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7648624
• LogD (pH = 7.4): 2.2355576
• Log P: 2.3993275
• Molar Refractivity: 108.6893 cm^3
• Polarizability: 42.414154 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -3.51
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4