(2S)-2-amino-3-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 824475
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)[C@@H](N)CO)cccn1
• Canonical SMILES: OC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC)N
• InChI: InChI=1S/C20H27N5O3/c1-28-18-7-3-2-6-17(18)24-9-11-25(12-10-24)19-15(5-4-8-22-19)13-23-20(27)16(21)14-26/h2-8,16,26H,9-14,21H2,1H3,(H,23,27)/t16-/m0/s1
• InChIKey: DIUJTRPQKOUFTR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• Synonyms: N~1~-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.566666
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3680365
• LogD (pH = 7.4): -0.021915156
• Log P: 0.58098274
• Molar Refractivity: 108.9695 cm^3
• Polarizability: 41.187714 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -3.29
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7