N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-methylcycloheptanamine

• ChemBase ID: 865109
• Molecular Formular: C19H28FNO
• Molecular Mass: 305.4301232
• Monoisotopic Mass: 305.21549274
• SMILES: C1(CN(C2CCCCCC2)C)(c2ccc(cc2)F)COCC1
• Canonical SMILES: CN(C1CCCCCC1)CC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H28FNO/c1-21(18-6-4-2-3-5-7-18)14-19(12-13-22-15-19)16-8-10-17(20)11-9-16/h8-11,18H,2-7,12-15H2,1H3
• InChIKey: CRGODGAQCACTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-methylcycloheptanamine
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-methylcycloheptanamine
• Synonyms: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-N-methylcycloheptanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74715495
• LogD (pH = 7.4): 1.503365
• Log P: 4.221641
• Molar Refractivity: 88.8513 cm^3
• Polarizability: 34.596703 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.13
• LOG S: -3.95
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4