N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine

• ChemBase ID: 643865
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: n1c([nH]cc1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ncc[nH]2)C)ccc1OC
• InChI: InChI=1S/C20H30N4O2/c1-23(12-8-16-6-7-18(25-2)19(13-16)26-3)17-5-4-11-24(14-17)15-20-21-9-10-22-20/h6-7,9-10,13,17H,4-5,8,11-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: HDLFHIURXANDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9802207
• LogD (pH = 7.4): -0.11638303
• Log P: 2.0513399
• Molar Refractivity: 104.4068 cm^3
• Polarizability: 40.59294 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -1.7
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 6