1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 447980
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)CCCn2cncc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCCn1cncc1
• InChI: InChI=1S/C21H27N3O3/c1-21(13-17-5-6-18-19(12-17)27-16-26-18)7-3-10-24(14-21)20(25)4-2-9-23-11-8-22-15-23/h5-6,8,11-12,15H,2-4,7,9-10,13-14,16H2,1H3
• InChIKey: FPCMDTGUSJCEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-1-[4-(1H-imidazol-1-yl)butanoyl]-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9845997
• LogD (pH = 7.4): 2.4487662
• Log P: 2.5174646
• Molar Refractivity: 102.5387 cm^3
• Polarizability: 39.9399 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -5.54
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6