N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(piperidin-3-yl)benzamide

• ChemBase ID: 490018
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(NCc1cc2c(OCCCO2)cc1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H26N2O3/c25-22(18-7-5-17(6-8-18)19-3-1-10-23-15-19)24-14-16-4-9-20-21(13-16)27-12-2-11-26-20/h4-9,13,19,23H,1-3,10-12,14-15H2,(H,24,25)
• InChIKey: IEXZXYBTYJRJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(piperidin-3-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.690228
• LogD (pH = 7.4): 0.021236422
• Log P: 2.5281463
• Molar Refractivity: 105.8125 cm^3
• Polarizability: 40.666256 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.72
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4