1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine

• ChemBase ID: 778684
• Molecular Formular: C19H23FN2S
• Molecular Mass: 330.4627232
• Monoisotopic Mass: 330.15659797
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1sc(cc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H23FN2S/c20-16-5-3-15(4-6-16)19-9-12-22(19)14-18-8-7-17(23-18)13-21-10-1-2-11-21/h3-8,19H,1-2,9-14H2
• InChIKey: FKGQVMVHTWRZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine
• Synonyms: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-thienyl)methyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6166837
• LogD (pH = 7.4): 2.3281343
• Log P: 4.1225348
• Molar Refractivity: 94.754 cm^3
• Polarizability: 36.384537 Å^3
• Polar Surface Area: 6.48 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: 2.63
• LOG S: -2.85
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5