3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 568172
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(CC(CC1)c1ccccc1)CCN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)CCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H28N2O/c1-21-18-8-5-10-19(15-18)12-13-20-11-9-17(14-20)16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3
• InChIKey: FIJPMISJQKYIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 3-methoxy-1-[2-(3-phenyl-1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2876875
• LogD (pH = 7.4): 0.34578413
• Log P: 2.5319772
• Molar Refractivity: 88.3695 cm^3
• Polarizability: 34.66534 Å^3
• Polar Surface Area: 15.71 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: 2.35
• LOG S: -1.4
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4