N-(1-benzylpyrrolidin-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 520708
• Molecular Formular: C24H33N3OS
• Molecular Mass: 411.60332
• Monoisotopic Mass: 411.23443369
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3cscc3)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C24H33N3OS/c28-24(25-23-10-14-27(18-23)16-21-4-2-1-3-5-21)7-6-20-8-12-26(13-9-20)17-22-11-15-29-19-22/h1-5,11,15,19-20,23H,6-10,12-14,16-18H2,(H,25,28)
• InChIKey: MCBCCLBUWGFXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(3-thienylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4069176
• LogD (pH = 7.4): 0.94591326
• Log P: 3.5094182
• Molar Refractivity: 121.1817 cm^3
• Polarizability: 47.160538 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -3.83
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8