N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 322646
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: N1(C(=O)c2ccc(N3CCC(N(Cc4nonc4C)C)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2)Cc1nonc1C
• InChI: InChI=1S/C26H31N5O2/c1-19-25(28-33-27-19)18-29(2)23-12-15-30(16-13-23)24-9-7-21(8-10-24)26(32)31-14-11-20-5-3-4-6-22(20)17-31/h3-10,23H,11-18H2,1-2H3
• InChIKey: GQSLADLXRMLTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77778417
• LogD (pH = 7.4): 2.3831754
• Log P: 2.6966102
• Molar Refractivity: 131.7842 cm^3
• Polarizability: 48.839092 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -4.07
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5