5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 841289
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC1(CC1)CN1CCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC1(CC1)CN1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c24-15-4-10-22(11-5-15)13-16-12-17(21-26-16)18(25)20-19(6-7-19)14-23-8-2-1-3-9-23/h12,15,24H,1-11,13-14H2,(H,20,25)
• InChIKey: LSTVSGMWJVDHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.447721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8945968
• LogD (pH = 7.4): -0.8684692
• Log P: 0.23575929
• Molar Refractivity: 100.5095 cm^3
• Polarizability: 38.29017 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.17
• LOG S: -2.15
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 6