2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 481736
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(C1)N1CCCCC1
• Canonical SMILES: CN(C(C(=O)N1CC(C1)N1CCCCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H29N3O/c1-15-8-7-9-16(12-15)18(20(2)3)19(23)22-13-17(14-22)21-10-5-4-6-11-21/h7-9,12,17-18H,4-6,10-11,13-14H2,1-3H3
• InChIKey: RKRYSTAAFLXXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethanone
• Synonyms: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[3-(1-piperidinyl)-1-azetidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.187455
• LogD (pH = 7.4): 1.8569897
• Log P: 2.5156658
• Molar Refractivity: 94.9497 cm^3
• Polarizability: 37.004494 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.11
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4