2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 691237
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)c2ncccc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H24N2O2/c1-24-18-8-4-6-16(14-18)10-11-17-7-5-13-22(15-17)20(23)19-9-2-3-12-21-19/h2-4,6,8-9,12,14,17H,5,7,10-11,13,15H2,1H3
• InChIKey: GKKOMLKZNPDPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine
• Synonyms: 2-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5200095
• LogD (pH = 7.4): 3.520025
• Log P: 3.5200253
• Molar Refractivity: 94.7747 cm^3
• Polarizability: 36.465736 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.67
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4