3-({1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 434747
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: C(=O)(c1cc(CC2CN(CC2)CCCSC)ccc1)N
• Canonical SMILES: CSCCCN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C16H24N2OS/c1-20-9-3-7-18-8-6-14(12-18)10-13-4-2-5-15(11-13)16(17)19/h2,4-5,11,14H,3,6-10,12H2,1H3,(H2,17,19)
• InChIKey: FTIITTKPVACMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[3-(methylthio)propyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6072035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0519769
• LogD (pH = 7.4): -0.06522307
• Log P: 2.398189
• Molar Refractivity: 87.6124 cm^3
• Polarizability: 33.51782 Å^3
• Polar Surface Area: 46.33 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: 2.43
• LOG S: -3.41
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 7