N-[(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase ID: 761327
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(Cc2cc(OCc3ncccc3)ccc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-17(25)23-14-18-8-11-24(12-9-18)15-19-5-4-7-21(13-19)26-16-20-6-2-3-10-22-20/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,23,25)
• InChIKey: VMDCVDMNWJZWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• Synonyms: N-({1-[3-(2-pyridinylmethoxy)benzyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.763811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1219954
• LogD (pH = 7.4): 0.6180877
• Log P: 1.8358691
• Molar Refractivity: 102.641 cm^3
• Polarizability: 40.11753 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -1.61
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7