(8S)-6-(1-benzylpiperidin-4-yl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 204196
• Molecular Formular: C32H32N4O2
• Molecular Mass: 504.62208
• Monoisotopic Mass: 504.25252628
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCN(CC1)Cc1ccccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H32N4O2/c37-29-21-35(24-15-17-34(18-16-24)20-22-9-3-1-4-10-22)32(38)28-19-26-25-13-7-8-14-27(25)33-30(26)31(36(28)29)23-11-5-2-6-12-23/h1-14,24,28,31,33H,15-21H2/t28-,31?/m0/s1
• InChIKey: PXNBSMOCEURPOE-NPHAVVRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(1-benzylpiperidin-4-yl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164260106
• PubChem CID: 16401079

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8192669
• LogD (pH = 7.4): 2.5522082
• Log P: 3.7673862
• Molar Refractivity: 148.3784 cm^3
• Polarizability: 58.607174 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds