4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase ID: 601309
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CCCc1ccccc1)n1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-16-20-11-15-22(16)19(18(23)24)9-13-21(14-10-19)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,15H,5,8-10,12-14H2,1H3,(H,23,24)
• InChIKey: SKUYDWOCAZKRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4799635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2583809
• LogD (pH = 7.4): -0.40620887
• Log P: -0.3286251
• Molar Refractivity: 93.8943 cm^3
• Polarizability: 36.30408 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -5.95
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6