2-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 696838
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-16-6-7-21-20(14-16)22(25-24-21)23(28)26-12-9-19(10-13-26)27-11-8-17-4-2-3-5-18(17)15-27/h2-5,16,19H,6-15H2,1H3,(H,24,25)
• InChIKey: BDBPVOVUFFLBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.264939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27787113
• LogD (pH = 7.4): 1.3361009
• Log P: 2.8997803
• Molar Refractivity: 113.475 cm^3
• Polarizability: 42.61222 Å^3
• Polar Surface Area: 52.23 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: 2.86
• LOG S: -4.4
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2