N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine

• ChemBase ID: 334190
• Molecular Formular: C24H38N4O2
• Molecular Mass: 414.58412
• Monoisotopic Mass: 414.29947648
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C)C
• InChI: InChI=1S/C24H38N4O2/c1-18(2)13-20-15-21(26-25-20)16-28-11-6-7-22(17-28)27(3)12-10-19-8-9-23(29-4)24(14-19)30-5/h8-9,14-15,18,22H,6-7,10-13,16-17H2,1-5H3,(H,25,26)
• InChIKey: ZDTKZPXDPNNJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51677614
• LogD (pH = 7.4): 1.7907436
• Log P: 3.9359708
• Molar Refractivity: 124.1135 cm^3
• Polarizability: 47.878677 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.44
• LOG S: -3.6
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 7