(2S,4R)-4-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 548236
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)[C@H]2NC[C@@H](C2)O)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C22H29N5O3/c1-30-20-7-3-2-6-19(20)26-9-11-27(12-10-26)21-16(5-4-8-23-21)14-25-22(29)18-13-17(28)15-24-18/h2-8,17-18,24,28H,9-15H2,1H3,(H,25,29)/t17-,18+/m1/s1
• InChIKey: PTSHZMKOIXMDDY-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548777
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8070123
• LogD (pH = 7.4): -0.7723084
• Log P: 0.96176505
• Molar Refractivity: 116.3107 cm^3
• Polarizability: 44.140778 Å^3
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.54
• LOG S: -3.05
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 6