2-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 648051
• Molecular Formular: C24H30N4
• Molecular Mass: 374.5218
• Monoisotopic Mass: 374.24704698
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)N2CCc3c(C2)cccc3)nc2c1cccc2
• InChI: InChI=1S/C24H30N4/c1-2-28-23-12-6-5-11-22(23)25-24(28)18-26-14-7-10-21(17-26)27-15-13-19-8-3-4-9-20(19)16-27/h3-6,8-9,11-12,21H,2,7,10,13-18H2,1H3
• InChIKey: PPHFHIWTJWJUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0989178
• LogD (pH = 7.4): 3.2079039
• Log P: 4.1031218
• Molar Refractivity: 115.636 cm^3
• Polarizability: 46.02985 Å^3
• Polar Surface Area: 24.3 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: 4.39
• LOG S: -3.51
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3