N-(1-benzylpiperidin-3-yl)-2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 564342
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-19-14-27(16-21-10-5-6-12-23(21)29-19)18-24(28)25-22-11-7-13-26(17-22)15-20-8-3-2-4-9-20/h2-6,8-10,12,19,22H,7,11,13-18H2,1H3,(H,25,28)
• InChIKey: BMVVTZGCQKKFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4046557
• LogD (pH = 7.4): 2.2199898
• Log P: 3.1054204
• Molar Refractivity: 116.1601 cm^3
• Polarizability: 45.5113 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -2.99
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5