3-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide

• ChemBase ID: 662020
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCC(=O)N
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCCC(=O)N
• InChI: InChI=1S/C20H26N4O3/c21-19(25)6-9-22-20(26)18-13-17(27-23-18)14-24-10-7-16(8-11-24)12-15-4-2-1-3-5-15/h1-5,13,16H,6-12,14H2,(H2,21,25)(H,22,26)
• InChIKey: IEQIQZWFLDBJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide
• IUPAC Traditional name: 3-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-5-[(4-benzylpiperidin-1-yl)methyl]isoxazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7839576
• LogD (pH = 7.4): 0.8832782
• Log P: 1.2831671
• Molar Refractivity: 103.5161 cm^3
• Polarizability: 39.1095 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 8