N-(1-benzylpyrrolidin-3-yl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 687409
• Molecular Formular: C27H37N3OS
• Molecular Mass: 451.66718
• Monoisotopic Mass: 451.26573382
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3cc(SC)ccc3)CC2)CC1)Cc1ccccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3OS/c1-32-26-9-5-8-24(18-26)20-29-15-12-22(13-16-29)10-11-27(31)28-25-14-17-30(21-25)19-23-6-3-2-4-7-23/h2-9,18,22,25H,10-17,19-21H2,1H3,(H,28,31)
• InChIKey: QXWLLIDODMGMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.834624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.454712
• LogD (pH = 7.4): 1.979935
• Log P: 4.3571935
• Molar Refractivity: 136.8348 cm^3
• Polarizability: 53.430252 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.84
• LOG S: -4.66
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8