1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-ethyl-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 712989
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N(CCOC)CC)CCC2)CC1
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)CC
• InChI: InChI=1S/C23H34N4O3/c1-3-25(15-16-29-2)22(28)18-7-6-12-27(17-18)19-10-13-26(14-11-19)23-24-20-8-4-5-9-21(20)30-23/h4-5,8-9,18-19H,3,6-7,10-17H2,1-2H3
• InChIKey: CTXJOOMOTSGYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-ethyl-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-ethyl-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-ethyl-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9968091
• LogD (pH = 7.4): 0.4504096
• Log P: 2.3182254
• Molar Refractivity: 117.7117 cm^3
• Polarizability: 46.392487 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.1
• LOG S: -4.87
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7