(3S)-N-tert-butyl-2-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 857377
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-20(2,3)21-18(25)17-13-15-7-5-6-8-16(15)14-24(17)19(26)23-11-9-22(4)10-12-23/h5-8,17H,9-14H2,1-4H3,(H,21,25)/t17-/m0/s1
• InChIKey: CHDGBDCAEAKJGK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-tert-butyl-2-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-N-tert-butyl-2-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-N-(tert-butyl)-2-[(4-methyl-1-piperazinyl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10852179
• LogD (pH = 7.4): 1.1842049
• Log P: 1.3029844
• Molar Refractivity: 103.0561 cm^3
• Polarizability: 39.726463 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2