1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase ID: 723180
• Molecular Formular: C18H17ClFN3OS
• Molecular Mass: 377.8634832
• Monoisotopic Mass: 377.07648908
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H17ClFN3OS/c19-16-15-13(20)2-1-3-14(15)25-17(16)18(24)23-7-4-12(5-8-23)10-22-9-6-21-11-22/h1-3,6,9,11-12H,4-5,7-8,10H2
• InChIKey: ITOZJGZIPLTDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(imidazol-1-ylmethyl)piperidine
• Synonyms: 1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8695102
• LogD (pH = 7.4): 3.3337152
• Log P: 3.4021382
• Molar Refractivity: 97.2657 cm^3
• Polarizability: 37.604534 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.92
• LOG S: -5.3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3