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

• ChemBase ID: 198034
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCN(CC1)Cc1ccccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O2/c31-25-17-29(19-10-12-28(13-11-19)15-18-6-2-1-3-7-18)26(32)24-14-21-20-8-4-5-9-22(20)27-23(21)16-30(24)25/h1-9,19,24,27H,10-17H2/t24-/m0/s1
• InChIKey: ASTXNFAFYIFOLM-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-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)-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: 164253944
• PubChem CID: 6351211

CALCULATED PROPERTIES

• Acid pKa: 15.35836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9649733
• LogD (pH = 7.4): 0.76796806
• Log P: 1.983146
• Molar Refractivity: 124.0956 cm^3
• Polarizability: 48.989445 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds