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

• ChemBase ID: 556645
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: n1c(cc[nH]1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2n[nH]cc2)C)ccc1OC
• InChI: InChI=1S/C20H30N4O2/c1-23(12-9-16-6-7-19(25-2)20(13-16)26-3)18-5-4-11-24(15-18)14-17-8-10-21-22-17/h6-8,10,13,18H,4-5,9,11-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: FXCDEXJWWAKRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93962806
• LogD (pH = 7.4): 0.33645144
• Log P: 2.4822993
• Molar Refractivity: 105.2902 cm^3
• Polarizability: 40.585953 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: 2.72
• LOG S: -1.69
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 6