3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one

• ChemBase ID: 2639
• Molecular Formular: C25H32N2O2S
• Molecular Mass: 424.59878
• Monoisotopic Mass: 424.21844927
• SMILES: c1(cc2c(cc1)SCCN(C2)C(=O)CCN1CCC(CC1)Cc1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1)CN(CCS2)C(=O)CCN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
• InChIKey: KCWGETCFOVJEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
• Synonyms: K201

Database IDs

• PubChem SID: 46508628; 160966088
• PubChem CID: 1715

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6575778
• LogD (pH = 7.4): 1.9923106
• Log P: 4.0251417
• Molar Refractivity: 125.8432 cm^3
• Polarizability: 48.792973 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.05
• LOG S: -6.06
• Solubility (Water): 3.70e-04 g/l

DETAILS

DrugBank - DB02929

Drug information: experimental