N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinoline-3-carbonyl)piperidin-3-amine

• ChemBase ID: 637439
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cnc3c(c2)cccc3)C)ccc1OC
• InChI: InChI=1S/C26H31N3O3/c1-28(14-12-19-10-11-24(31-2)25(15-19)32-3)22-8-6-13-29(18-22)26(30)21-16-20-7-4-5-9-23(20)27-17-21/h4-5,7,9-11,15-17,22H,6,8,12-14,18H2,1-3H3
• InChIKey: RMSWGAQTUAECTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinoline-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinoline-3-carbonyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-quinolinylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4617058
• LogD (pH = 7.4): 2.1000226
• Log P: 3.6108937
• Molar Refractivity: 126.3754 cm^3
• Polarizability: 49.877888 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.73
• LOG S: -3.81
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5