dimethyl[(4-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase ID: 629242
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)noc(c1)C(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)20-13-18(22-26-20)21(25)24-12-6-5-7-19(24)17-10-8-16(9-11-17)14-23(3)4/h8-11,13,15,19H,5-7,12,14H2,1-4H3
• InChIKey: JZYQZGNJAMIQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC Traditional name: ({4-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• Synonyms: (4-{1-[(5-isopropyl-3-isoxazolyl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.527748
• LogD (pH = 7.4): 2.1580067
• Log P: 3.6846936
• Molar Refractivity: 105.1126 cm^3
• Polarizability: 39.714607 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.47
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5