1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase ID: 662355
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CCC2CN(CCC2)C)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C19H28N2O3/c1-20-8-2-3-15(12-20)5-7-19(23)21-9-10-24-18-6-4-16(14-22)11-17(18)13-21/h4,6,11,15,22H,2-3,5,7-10,12-14H2,1H3
• InChIKey: KDWCAKXNXKOTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• Synonyms: {4-[3-(1-methyl-3-piperidinyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0009398
• LogD (pH = 7.4): -0.45187613
• Log P: 1.2427406
• Molar Refractivity: 95.0074 cm^3
• Polarizability: 36.831196 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.71
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4