N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine

• ChemBase ID: 422968
• Molecular Formular: C21H34N2
• Molecular Mass: 314.50806
• Monoisotopic Mass: 314.2721991
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(C2CCCC2)C)CC1
• Canonical SMILES: CN(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C21H34N2/c1-18-7-3-4-8-20(18)13-16-23-14-11-19(12-15-23)17-22(2)21-9-5-6-10-21/h3-4,7-8,19,21H,5-6,9-17H2,1-2H3
• InChIKey: VCKHSDXPDLADAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3278887
• LogD (pH = 7.4): -0.77816164
• Log P: 4.558834
• Molar Refractivity: 101.0792 cm^3
• Polarizability: 39.473362 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: 4.54
• LOG S: -3.23
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6