N3-{2-[3-(propan-2-yloxy)phenyl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 699709
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)CCNC(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)24-16-7-3-5-14(11-16)8-9-20-17(22)15-6-4-10-21(12-15)18(19)23/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3,(H2,19,23)(H,20,22)
• InChIKey: RQCBQRFNRGSVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2-[3-(propan-2-yloxy)phenyl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(3-isopropoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(3-isopropoxyphenyl)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3581158
• LogD (pH = 7.4): 1.3581159
• Log P: 1.3581159
• Molar Refractivity: 92.881 cm^3
• Polarizability: 35.934967 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -2.25
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6