N'-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'-(pyridin-3-ylmethyl)ethanediamide

• ChemBase ID: 608052
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N(C(=O)C(=O)N)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C(=O)N
• InChI: InChI=1S/C22H28N4O2/c1-17-5-2-3-7-20(17)16-25-11-8-18(9-12-25)14-26(22(28)21(23)27)15-19-6-4-10-24-13-19/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H2,23,27)
• InChIKey: QRRSOYCPDLUTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'-(pyridin-3-ylmethyl)ethanediamide
• IUPAC Traditional name: N'-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'-(pyridin-3-ylmethyl)ethanediamide
• Synonyms: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.876252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5628926
• LogD (pH = 7.4): -0.007379458
• Log P: 1.8018174
• Molar Refractivity: 110.255 cm^3
• Polarizability: 42.41248 Å^3
• Polar Surface Area: 79.53 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: 1.38
• LOG S: -1.85
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 7