1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one

• ChemBase ID: 593648
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H29N3O2/c1-27-20-6-2-4-17(14-20)9-10-21(26)24-12-3-5-19(16-24)22-23-11-13-25(22)15-18-7-8-18/h2,4,6,11,13-14,18-19H,3,5,7-10,12,15-16H2,1H3
• InChIKey: HIRNJSIFOOQKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(3-methoxyphenyl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3061192
• LogD (pH = 7.4): 2.943975
• Log P: 2.9727588
• Molar Refractivity: 105.9218 cm^3
• Polarizability: 41.019764 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.4
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7