N-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-4-methoxypiperidine-1-carboxamide

• ChemBase ID: 589386
• Molecular Formular: C16H22Cl2N2O3
• Molecular Mass: 361.26348
• Monoisotopic Mass: 360.10074793
• SMILES: C(=O)(N1CCC(CC1)OC)Nc1cc(c(cc1Cl)Cl)OC(C)C
• Canonical SMILES: COC1CCN(CC1)C(=O)Nc1cc(OC(C)C)c(cc1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O3/c1-10(2)23-15-9-14(12(17)8-13(15)18)19-16(21)20-6-4-11(22-3)5-7-20/h8-11H,4-7H2,1-3H3,(H,19,21)
• InChIKey: BUBQFEBHBBIUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-4-methoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dichloro-5-isopropoxyphenyl)-4-methoxypiperidine-1-carboxamide
• Synonyms: N-(2,4-dichloro-5-isopropoxyphenyl)-4-methoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.882931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1097498
• LogD (pH = 7.4): 3.1097364
• Log P: 3.10975
• Molar Refractivity: 93.1068 cm^3
• Polarizability: 35.562668 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.13
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4