4-{4-[(3-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol

• ChemBase ID: 327121
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: c12cc(C3(CCN(CC3)C)O)ccc2OCCN(C1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)C
• InChI: InChI=1S/C24H32N2O3/c1-3-28-22-6-4-5-19(15-22)17-26-13-14-29-23-8-7-21(16-20(23)18-26)24(27)9-11-25(2)12-10-24/h4-8,15-16,27H,3,9-14,17-18H2,1-2H3
• InChIKey: NTWWJLVSZJBSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-{4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• Synonyms: 4-[4-(3-ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7044654
• LogD (pH = 7.4): 1.4621911
• Log P: 2.6922812
• Molar Refractivity: 117.0759 cm^3
• Polarizability: 45.58389 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -3.39
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3