N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-acetamido-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide

• ChemBase ID: 129384
• Molecular Formular: C31H35Cl2N3O2
• Molecular Mass: 552.5345
• Monoisotopic Mass: 551.21063274
• SMILES: Clc1ccc(cc1Cl)[C@H](CCN1CCC(c2ccccc2)(NC(=O)C)CC1)CN(C(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)NC1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
• InChIKey: PGKXDIMONUAMFR-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-acetamido-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide
• IUPAC Traditional name: saredutant
• Synonyms: Saredutant

Database IDs

• CAS Number: 142001-63-6
• PubChem SID: 162223678
• PubChem CID: 104974
• CHEMBL: 308148
• Chemspider ID: 94726
• IUPHAR ligand ID: 2111
• Wikipedia Title: Saredutant

CALCULATED PROPERTIES

• Acid pKa: 14.019532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0361269
• LogD (pH = 7.4): 3.6147764
• Log P: 5.2523375
• Molar Refractivity: 155.9629 cm^3
• Polarizability: 60.20575 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false