N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase ID: 816844
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O/c1-25(13-18-4-2-10-23-12-18)16-21(27)24-20-5-3-11-26(15-20)14-17-6-8-19(22)9-7-17/h2,4,6-10,12,20H,3,5,11,13-16H2,1H3,(H,24,27)
• InChIKey: DFMKFZOQWOUJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• Synonyms: N~1~-[1-(4-chlorobenzyl)-3-piperidinyl]-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -2.21
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.28464383
• LogD (pH = 7.4): 2.1242313
• Log P: 2.4044137
• Molar Refractivity: 109.895 cm^3
• Polarizability: 42.826565 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.672205
• H Acceptors: 4