(2R)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide

• ChemBase ID: 823402
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)[C@H](N)C(C)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)[C@@H](C(C)C)N
• InChI: InChI=1S/C22H31N5O2/c1-16(2)20(23)22(28)25-15-17-7-6-10-24-21(17)27-13-11-26(12-14-27)18-8-4-5-9-19(18)29-3/h4-10,16,20H,11-15,23H2,1-3H3,(H,25,28)/t20-/m1/s1
• InChIKey: AKONDPZONLJGFZ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide
• IUPAC Traditional name: (2R)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide
• Synonyms: N~1~-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-D-valinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.88735443
• LogD (pH = 7.4): 1.3514336
• Log P: 2.515388
• Molar Refractivity: 116.4214 cm^3
• Polarizability: 44.23991 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.041822
• H Acceptors: 6
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.49
• LOG S: -3.37
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2