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

• ChemBase ID: 432462
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-24(13-17-6-4-9-21-12-17)16-20(26)23-19-8-5-11-25(15-19)14-18-7-2-3-10-22-18/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H,23,26)
• InChIKey: UGEXDCNQHHYAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5768552
• LogD (pH = 7.4): 0.5065971
• Log P: 0.66416854
• Molar Refractivity: 102.4111 cm^3
• Polarizability: 40.07116 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -1.05
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7