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

• ChemBase ID: 826156
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: N1(C(=O)CCc2ccncc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCc2ccncc2)C)ccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-26(16-12-20-6-8-22(29-2)23(17-20)30-3)21-5-4-15-27(18-21)24(28)9-7-19-10-13-25-14-11-19/h6,8,10-11,13-14,17,21H,4-5,7,9,12,15-16,18H2,1-3H3
• InChIKey: CHWPBMFLKKWMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(4-pyridinyl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6043794
• LogD (pH = 7.4): 1.1472327
• Log P: 2.6603007
• Molar Refractivity: 118.9496 cm^3
• Polarizability: 46.244408 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.4
• LOG S: -2.56
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7