2-(4-methoxyphenyl)-N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 481348
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1n(ccc1)CCCN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H30N4O2/c1-27-20-8-6-18(7-9-20)15-21(26)22-16-19-5-2-11-24(17-19)12-4-14-25-13-3-10-23-25/h3,6-10,13,19H,2,4-5,11-12,14-17H2,1H3,(H,22,26)
• InChIKey: HLGJXSSOPVFZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.537842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6478554
• LogD (pH = 7.4): -0.24100001
• Log P: 1.6885606
• Molar Refractivity: 118.5758 cm^3
• Polarizability: 41.428467 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.57
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8