4-(1H-imidazol-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 552554
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(c(sc2c1cccc2)C)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c(C)sc2c1cccc2)n1cncc1
• InChI: InChI=1S/C19H21N3O2S/c1-14-16(15-4-2-3-5-17(15)25-14)12-21-9-6-19(7-10-21,18(23)24)22-11-8-20-13-22/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,23,24)
• InChIKey: IQEAMXHLKGLDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(2-methyl-1-benzothien-3-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9736857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13369179
• LogD (pH = 7.4): 0.32932007
• Log P: 0.3463284
• Molar Refractivity: 98.494 cm^3
• Polarizability: 38.85165 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -7.41
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4