2-(3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase ID: 646434
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C20H30N4O3/c1-27-18-7-3-2-5-16(18)13-22-9-11-24(12-10-22)20(26)17-6-4-8-23(14-17)15-19(21)25/h2-3,5,7,17H,4,6,8-15H2,1H3,(H2,21,25)
• InChIKey: JMKKJJFUNRKZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• Synonyms: 2-(3-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.183321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8617623
• LogD (pH = 7.4): -0.2649478
• Log P: 0.14455922
• Molar Refractivity: 104.8643 cm^3
• Polarizability: 40.800762 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.42
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6