methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 614422
• Molecular Formular: C21H30N2S
• Molecular Mass: 342.5413
• Monoisotopic Mass: 342.21296997
• SMILES: c1(cscc1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1ccsc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H30N2S/c1-18-6-3-4-8-21(18)9-12-23-11-5-7-19(16-23)14-22(2)15-20-10-13-24-17-20/h3-4,6,8,10,13,17,19H,5,7,9,11-12,14-16H2,1-2H3
• InChIKey: TYRBOUVBULAPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine
• Synonyms: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7814692
• LogD (pH = 7.4): 1.7784519
• Log P: 4.7506037
• Molar Refractivity: 106.2856 cm^3
• Polarizability: 41.03692 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.67
• LOG S: -3.32
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7