2-{[(3S)-1-benzylpiperidin-3-yl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 403682
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(Cc2ccccc2)C[C@@H](NCC(=O)Nc2nccnc2)CCC1
• Canonical SMILES: O=C(Nc1cnccn1)CN[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O/c24-18(22-17-11-19-8-9-20-17)12-21-16-7-4-10-23(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16,21H,4,7,10,12-14H2,(H,20,22,24)/t16-/m0/s1
• InChIKey: HYGKZCADCIIZIH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S)-1-benzylpiperidin-3-yl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[(3S)-1-benzylpiperidin-3-yl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[(3S)-1-benzylpiperidin-3-yl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.339022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7502333
• LogD (pH = 7.4): 0.0064190784
• Log P: 1.0872016
• Molar Refractivity: 94.8979 cm^3
• Polarizability: 36.385685 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -3.33
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6