3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 837221
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)CC1N(C(C)C)CCNC1=O)C2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C(C)C
• InChI: InChI=1S/C20H25ClN4O2/c1-12(2)25-8-6-22-20(27)18(25)10-19(26)24-7-5-17-15(11-24)14-9-13(21)3-4-16(14)23-17/h3-4,9,12,18,23H,5-8,10-11H2,1-2H3,(H,22,27)
• InChIKey: VEYUNWOIZSASIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-(2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-isopropylpiperazin-2-one
• Synonyms: 3-[2-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05747763
• LogD (pH = 7.4): 1.2783024
• Log P: 1.412574
• Molar Refractivity: 105.9363 cm^3
• Polarizability: 41.973476 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -3.37
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3