1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 479322
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)C2Sc3c(C2)cccc3)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C20H25N3O2S/c1-25-13-12-22-11-8-21-19(22)15-6-9-23(10-7-15)20(24)18-14-16-4-2-3-5-17(16)26-18/h2-5,8,11,15,18H,6-7,9-10,12-14H2,1H3
• InChIKey: BMWSXCXQKDEJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.44309
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4389498
• LogD (pH = 7.4): 2.0818648
• Log P: 2.1113641
• Molar Refractivity: 104.8515 cm^3
• Polarizability: 40.399506 Å^3
• Polar Surface Area: 47.36 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: 2.03
• LOG S: -3.64
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5