1-[(4-methylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 859804
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H26N2/c1-15-6-8-16(9-7-15)13-18-10-4-5-17(14-18)19-11-2-3-12-19/h6-9,17H,2-5,10-14H2,1H3
• InChIKey: SQODBTMVZNUUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-(4-methylbenzyl)-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.65626913
• LogD (pH = 7.4): 0.6517404
• Log P: 3.3180704
• Molar Refractivity: 82.4132 cm^3
• Polarizability: 32.163715 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: 3.7
• LOG S: -1.82
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3