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

• ChemBase ID: 635804
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cnccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccnc2)C)ccc1OC
• InChI: InChI=1S/C22H31N3O2/c1-24(13-10-18-8-9-21(26-2)22(14-18)27-3)20-7-5-12-25(17-20)16-19-6-4-11-23-15-19/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3
• InChIKey: ASGJXPGUZXIJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6995085
• LogD (pH = 7.4): 0.69173723
• Log P: 2.878971
• Molar Refractivity: 109.9681 cm^3
• Polarizability: 42.890976 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -1.43
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6