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

• ChemBase ID: 415347
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: c12CN(Cc3cc(OC)ccc3)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)O
• InChI: InChI=1S/C23H30N2O3/c1-27-22-4-2-3-18(14-22)16-25-11-12-28-23-6-5-19(13-20(23)17-25)15-24-9-7-21(26)8-10-24/h2-6,13-14,21,26H,7-12,15-17H2,1H3
• InChIKey: CDKSFZXQRVTBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -2.15
• Polar Surface Area: 45.17 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.179255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6573931
• LogD (pH = 7.4): 1.4248562
• Log P: 2.4117045
• Molar Refractivity: 112.4377 cm^3
• Polarizability: 43.742725 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5