(3R)-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 589722
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H26N4O/c1-15-5-4-8-19-21(15)26-22(25-19)16-9-11-27(12-10-16)23(28)20-13-17-6-2-3-7-18(17)14-24-20/h2-8,16,20,24H,9-14H2,1H3,(H,25,26)/t20-/m1/s1
• InChIKey: LHLUJZWBRNEXAS-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39417335
• LogD (pH = 7.4): 2.4673681
• Log P: 3.0942788
• Molar Refractivity: 110.2497 cm^3
• Polarizability: 43.883583 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.48
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2