N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclohexane-1-carboxamide

• ChemBase ID: 470832
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2(O)CCCCC2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1(O)CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-24(16-17-9-4-2-5-10-17)19-18(11-8-14-22-19)15-23-20(25)21(26)12-6-3-7-13-21/h2,4-5,8-11,14,26H,3,6-7,12-13,15-16H2,1H3,(H,23,25)
• InChIKey: VCGOWFLOWWGHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclohexane-1-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclohexane-1-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.787857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.648753
• LogD (pH = 7.4): 3.3136485
• Log P: 3.3373325
• Molar Refractivity: 103.9292 cm^3
• Polarizability: 39.671604 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -4.01
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6