4-(1H-imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

• ChemBase ID: 729139
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1cn(cc1)CC1(CCN(CC2Cc3c(OCC2)cccc3)CC1)O
• Canonical SMILES: OC1(CCN(CC1)CC1CCOc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C20H27N3O2/c24-20(15-23-11-8-21-16-23)6-9-22(10-7-20)14-17-5-12-25-19-4-2-1-3-18(19)13-17/h1-4,8,11,16-17,24H,5-7,9-10,12-15H2
• InChIKey: UCLOCQWHCGVTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2533245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2983139
• LogD (pH = 7.4): -0.5500741
• Log P: 1.5303963
• Molar Refractivity: 98.7143 cm^3
• Polarizability: 38.20092 Å^3
• Polar Surface Area: 50.52 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: 2.1
• LOG S: -2.48
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4