2-methyl-4-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 547366
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1c(noc1C)CC1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15-22-19(23-27-15)14-17-8-11-24(12-9-17)20(25)18-6-4-5-16(13-18)7-10-21(2,3)26/h4-6,13,17,26H,7-12,14H2,1-3H3
• InChIKey: ZPASNVJLHROBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-[3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6711817
• LogD (pH = 7.4): 2.6711822
• Log P: 2.6711822
• Molar Refractivity: 106.2112 cm^3
• Polarizability: 39.631615 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.86
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6