N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-3-ylmethyl)benzamide

• ChemBase ID: 517541
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)CC1CCCNC1)C
• InChI: InChI=1S/C21H32N2O3/c1-23(15-21(16-24)8-11-26-12-9-21)20(25)19-6-4-17(5-7-19)13-18-3-2-10-22-14-18/h4-7,18,22,24H,2-3,8-16H2,1H3
• InChIKey: IMRZHZCJFSVXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-(piperidin-3-ylmethyl)benzamide
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-4-(3-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8090757
• LogD (pH = 7.4): -1.2436355
• Log P: 1.417842
• Molar Refractivity: 104.3411 cm^3
• Polarizability: 40.24344 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.45
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6