[1-({4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol

• ChemBase ID: 371989
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(Cc2cc3CN(C/C(=C/C)/C)CCOc3cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C/C(=C/C)/C
• InChI: InChI=1S/C21H32N2O2/c1-3-17(2)13-22-10-11-25-21-8-7-18(12-19(21)15-22)14-23-9-5-4-6-20(23)16-24/h3,7-8,12,20,24H,4-6,9-11,13-16H2,1-2H3/b17-3+
• InChIKey: VTRCVNVGVHMOCU-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol
• IUPAC Traditional name: [1-({4-[(2E)-2-methylbut-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol
• Synonyms: [1-({4-[(2E)-2-methyl-2-buten-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6759521
• LogD (pH = 7.4): 1.630135
• Log P: 3.1081204
• Molar Refractivity: 104.8603 cm^3
• Polarizability: 40.61164 Å^3
• Polar Surface Area: 35.94 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: 3.86
• LOG S: -1.8
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5