methyl[(1-phenylpyrrolidin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 621435
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: N1(CC(CN(Cc2ncsc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cscn1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C16H21N3S/c1-18(11-15-12-20-13-17-15)9-14-7-8-19(10-14)16-5-3-2-4-6-16/h2-6,12-14H,7-11H2,1H3
• InChIKey: NLAWQJHYWYRTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenylpyrrolidin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC Traditional name: methyl[(1-phenylpyrrolidin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• Synonyms: N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68687755
• LogD (pH = 7.4): 2.3091598
• Log P: 2.6304224
• Molar Refractivity: 85.3547 cm^3
• Polarizability: 32.524784 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.01
• LOG S: -2.0
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5