N-cyclopropyl-2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 602561
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1CCOC(C1)(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H36N2O4/c1-24(2)15-17(10-13-29-24)16-26-11-8-19(9-12-26)30-22-14-20(28-3)6-7-21(22)23(27)25-18-4-5-18/h6-7,14,17-19H,4-5,8-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: HKULRZNSIOJKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0481622
• LogD (pH = 7.4): 0.21624716
• Log P: 2.3435287
• Molar Refractivity: 117.9723 cm^3
• Polarizability: 45.855686 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -4.56
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6