N-{[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}-3-phenylpropanamide

• ChemBase ID: 819262
• Molecular Formular: C24H28N2OS
• Molecular Mass: 392.55692
• Monoisotopic Mass: 392.19223453
• SMILES: c1(sc2c(c1)cccc2)CN1CC(CNC(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H28N2OS/c27-24(13-12-19-7-2-1-3-8-19)25-16-20-9-6-14-26(17-20)18-22-15-21-10-4-5-11-23(21)28-22/h1-5,7-8,10-11,15,20H,6,9,12-14,16-18H2,(H,25,27)
• InChIKey: NMGRRAYRIZMGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}-3-phenylpropanamide
• Synonyms: N-{[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]methyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.962649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4660721
• LogD (pH = 7.4): 2.9849014
• Log P: 4.734197
• Molar Refractivity: 116.5926 cm^3
• Polarizability: 46.55991 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -5.36
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7