1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 400244
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: n1(c(CN2CC(C(=O)O)(CCC2)CCCOC)cnc1)C1CC1
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cncn1C1CC1)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-19(12-17)11-15-10-18-13-20(15)14-4-5-14/h10,13-14H,2-9,11-12H2,1H3,(H,21,22)
• InChIKey: KSWXXPWJNFMBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-cyclopropylimidazol-4-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4935565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5585693
• LogD (pH = 7.4): -1.3476294
• Log P: -1.3463517
• Molar Refractivity: 88.1517 cm^3
• Polarizability: 34.134396 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.77
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8