1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-methylbut-2-en-1-one

• ChemBase ID: 793017
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)C=C(C)C)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C=C(C)C)C)ccc1OC
• InChI: InChI=1S/C21H32N2O3/c1-16(2)13-21(24)23-11-6-7-18(15-23)22(3)12-10-17-8-9-19(25-4)20(14-17)26-5/h8-9,13-14,18H,6-7,10-12,15H2,1-5H3
• InChIKey: VDNWHVBEHXZRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-methylbut-2-en-1-one
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methyl-2-butenoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.16249509
• LogD (pH = 7.4): 1.4744854
• Log P: 2.985354
• Molar Refractivity: 106.3868 cm^3
• Polarizability: 40.99225 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.7
• LOG S: -4.13
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4