methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase ID: 405874
• Molecular Formular: C18H24N2S
• Molecular Mass: 300.46156
• Monoisotopic Mass: 300.16601978
• SMILES: c1(cscc1)CN(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1cscc1
• InChI: InChI=1S/C18H24N2S/c1-19(12-16-8-11-21-15-16)13-17-6-2-3-7-18(17)14-20-9-4-5-10-20/h2-3,6-8,11,15H,4-5,9-10,12-14H2,1H3
• InChIKey: BCGPCYLAMKAWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})(thiophen-3-ylmethyl)amine
• Synonyms: N-methyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8272907
• LogD (pH = 7.4): 1.3064623
• Log P: 3.766752
• Molar Refractivity: 92.4028 cm^3
• Polarizability: 35.650406 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.67
• LOG S: -3.52
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6