3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 582248
• Molecular Formular: C21H28N2OS
• Molecular Mass: 356.52482
• Monoisotopic Mass: 356.19223453
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H28N2OS/c24-21(23-11-3-4-12-23)8-7-17-9-13-22(14-10-17)16-19-15-18-5-1-2-6-20(18)25-19/h1-2,5-6,15,17H,3-4,7-14,16H2
• InChIKey: FRBHZZAICUAZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-(1-benzothien-2-ylmethyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2924543
• LogD (pH = 7.4): 1.5836071
• Log P: 3.6755946
• Molar Refractivity: 104.4395 cm^3
• Polarizability: 41.73194 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -3.9
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5