2-{1-[3-(2-methylphenyl)propyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 553203
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: N1(C(c2ncccc2)CCC1)CCCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CCCN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H24N2/c1-16-8-2-3-9-17(16)10-6-14-21-15-7-12-19(21)18-11-4-5-13-20-18/h2-5,8-9,11,13,19H,6-7,10,12,14-15H2,1H3
• InChIKey: WBQYNENAOIQQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(2-methylphenyl)propyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[3-(2-methylphenyl)propyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[3-(2-methylphenyl)propyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3744543
• LogD (pH = 7.4): 3.0921886
• Log P: 4.36732
• Molar Refractivity: 88.2177 cm^3
• Polarizability: 34.466408 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.81
• LOG S: -3.77
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5