2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol

• ChemBase ID: 342277
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O3/c1-26-17-6-2-5-16(18(17)24)20(25)23-10-3-4-15(13-23)19-21-9-11-22(19)12-14-7-8-14/h2,5-6,9,11,14-15,24H,3-4,7-8,10,12-13H2,1H3
• InChIKey: BZZXBPNNQYDOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• IUPAC Traditional name: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• Synonyms: 2-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.71748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.22756
• LogD (pH = 7.4): 2.8453505
• Log P: 2.8944592
• Molar Refractivity: 99.2503 cm^3
• Polarizability: 37.74191 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.4
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5