ethyl 4-[1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase ID: 547032
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C23H34N4O3/c1-3-30-23(29)26-14-12-25(13-15-26)20-7-5-11-27(17-20)22(28)19-8-9-21-18(16-19)6-4-10-24(21)2/h8-9,16,20H,3-7,10-15,17H2,1-2H3
• InChIKey: YTNUVEGDWQSSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2286876
• LogD (pH = 7.4): 2.328913
• Log P: 2.3980613
• Molar Refractivity: 119.1928 cm^3
• Polarizability: 44.935925 Å^3
• Polar Surface Area: 56.33 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: 3.62
• LOG S: -4.62
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2