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

• ChemBase ID: 647657
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)21-7-5-16(6-8-21)12-20(24)22-9-10-25-19-4-3-17(14-23)11-18(19)13-22/h3-4,11,15-16,23H,5-10,12-14H2,1-2H3
• InChIKey: VSMPLIXGEMOQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• Synonyms: {4-[(1-isopropyl-4-piperidinyl)acetyl]-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): -1.8410968
• LogD (pH = 7.4): -0.43097585
• Log P: 1.4936012
• Molar Refractivity: 99.6508 cm^3
• Polarizability: 38.672165 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: 1.78
• LOG S: -3.25
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4