N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 715286
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: n1(nccc1)c1cc(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C26H34N4O2/c1-28(16-12-21-10-11-25(31-2)26(18-21)32-3)24-9-5-14-29(20-24)19-22-7-4-8-23(17-22)30-15-6-13-27-30/h4,6-8,10-11,13,15,17-18,24H,5,9,12,14,16,19-20H2,1-3H3
• InChIKey: JYJCTDYTVQJMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.40075672
• LogD (pH = 7.4): 1.9020119
• Log P: 4.1824617
• Molar Refractivity: 130.4867 cm^3
• Polarizability: 50.884144 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.67
• LOG S: -3.55
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7