N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase ID: 380492
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(N(Cc2[nH]ncc2)C)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C27H35N5O2/c1-31(20-23-12-16-29-30-23)24-13-17-32(18-14-24)25-9-7-21(8-10-25)19-27(33)28-15-11-22-5-3-4-6-26(22)34-2/h3-10,12,16,24H,11,13-15,17-20H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: DEYYTQWMJDEEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(2H-pyrazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperidinyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22392635
• LogD (pH = 7.4): 2.000863
• Log P: 2.966699
• Molar Refractivity: 137.9725 cm^3
• Polarizability: 52.24419 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -5.5
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 9