2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 766666
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(Cc2cncnc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C20H26N4O3/c1-26-18-6-2-3-7-19(18)27-14-20(25)23-11-16-5-4-8-24(12-16)13-17-9-21-15-22-10-17/h2-3,6-7,9-10,15-16H,4-5,8,11-14H2,1H3,(H,23,25)
• InChIKey: NCOCBKFWWFGSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• Synonyms: 2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737702
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.398474
• LogD (pH = 7.4): 0.3332648
• Log P: 0.8825464
• Molar Refractivity: 103.2351 cm^3
• Polarizability: 39.911453 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -2.37
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8