N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 728809
• Molecular Formular: C23H37N3OS
• Molecular Mass: 403.62438
• Monoisotopic Mass: 403.26573382
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3cc(SC)ccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H37N3OS/c1-3-26-13-5-7-21(26)17-24-23(27)10-9-19-11-14-25(15-12-19)18-20-6-4-8-22(16-20)28-2/h4,6,8,16,19,21H,3,5,7,9-15,17-18H2,1-2H3,(H,24,27)
• InChIKey: QVTIXPVCBGHYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.043299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.716955
• LogD (pH = 7.4): 0.60499084
• Log P: 3.506891
• Molar Refractivity: 121.6154 cm^3
• Polarizability: 47.499794 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: 4.25
• LOG S: -3.47
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7