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

• ChemBase ID: 764496
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)c2ncccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2ccccn2)C)ccc1OC
• InChI: InChI=1S/C22H29N3O3/c1-24(14-11-17-9-10-20(27-2)21(15-17)28-3)18-7-6-13-25(16-18)22(26)19-8-4-5-12-23-19/h4-5,8-10,12,15,18H,6-7,11,13-14,16H2,1-3H3
• InChIKey: JUDJCIXPJJKCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5264177
• LogD (pH = 7.4): 1.1105989
• Log P: 2.621417
• Molar Refractivity: 109.9252 cm^3
• Polarizability: 42.350815 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: 2.34
• LOG S: -2.87
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5