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

• ChemBase ID: 355332
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C1(C(=O)O)(CN(Cc2nc([nH]c2)CCCC)CCC1)CC1CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H29N3O2/c1-2-3-5-16-19-11-15(20-16)12-21-9-4-8-18(13-21,17(22)23)10-14-6-7-14/h11,14H,2-10,12-13H2,1H3,(H,19,20)(H,22,23)
• InChIKey: KHMHHEXAIMAAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3920968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3641592
• LogD (pH = 7.4): 0.38031992
• Log P: 0.3940331
• Molar Refractivity: 89.9802 cm^3
• Polarizability: 35.266743 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -5.55
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 8