1-[(2-methylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 511663
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: N1(Cc2c(C)cccc2)CC(N2CCCC2)CCC1
• Canonical SMILES: Cc1ccccc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H26N2/c1-15-7-2-3-8-16(15)13-18-10-6-9-17(14-18)19-11-4-5-12-19/h2-3,7-8,17H,4-6,9-14H2,1H3
• InChIKey: LGMVWSVGOQRDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-(2-methylbenzyl)-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.88776124
• LogD (pH = 7.4): 0.6006892
• Log P: 3.3180704
• Molar Refractivity: 82.4132 cm^3
• Polarizability: 32.163986 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -1.5
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3