2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 501324
• Molecular Formular: C26H30N2O4S
• Molecular Mass: 466.5924
• Monoisotopic Mass: 466.19262845
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)C(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H30N2O4S/c29-21-7-9-28(10-8-21)26(30)17-32-24-6-5-19(15-20(24)16-27-11-13-31-14-12-27)23-18-33-25-4-2-1-3-22(23)25/h1-6,15,18,21,29H,7-14,16-17H2
• InChIKey: AADAUOAZYYETSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-(4-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-{[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]acetyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1608925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4491432
• LogD (pH = 7.4): 2.4455726
• Log P: 2.4981735
• Molar Refractivity: 130.0392 cm^3
• Polarizability: 52.80441 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -3.83
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6