N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propanamide

• ChemBase ID: 548628
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: n1n(ccc1)CCCN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C23H34N4O3/c1-29-21-9-8-20(22(16-21)30-2)17-24-23(28)10-7-19-6-3-12-26(18-19)13-5-15-27-14-4-11-25-27/h4,8-9,11,14,16,19H,3,5-7,10,12-13,15,17-18H2,1-2H3,(H,24,28)
• InChIKey: KIJRJTCGSKMUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2919972
• LogD (pH = 7.4): 0.0034290142
• Log P: 2.0898087
• Molar Refractivity: 129.5848 cm^3
• Polarizability: 45.788284 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.49
• LOG S: -3.85
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9