4-(4-chlorophenoxy)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 518591
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: C1(C(=O)NCC2OCCCC2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C18H25ClN2O3/c19-14-4-6-15(7-5-14)24-18(8-10-20-11-9-18)17(22)21-13-16-3-1-2-12-23-16/h4-7,16,20H,1-3,8-13H2,(H,21,22)
• InChIKey: UDNQGRCMWXOTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1377598
• LogD (pH = 7.4): -0.12698916
• Log P: 2.0493991
• Molar Refractivity: 93.1814 cm^3
• Polarizability: 36.95163 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.88
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5