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

• ChemBase ID: 689722
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)24-14-12-22-21(24)18-8-6-13-23(15-18)20(25)11-10-17-7-4-5-9-19(17)26-3/h4-5,7,9,12,14,16,18H,6,8,10-11,13,15H2,1-3H3
• InChIKey: DBEVDZORAFLOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3104825
• LogD (pH = 7.4): 2.9381537
• Log P: 2.9655645
• Molar Refractivity: 103.1472 cm^3
• Polarizability: 39.90693 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6