1-(2-methylpropyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 564265
• Molecular Formular: C30H38N2O3
• Molecular Mass: 474.63432
• Monoisotopic Mass: 474.28824309
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C30H38N2O3/c1-22(2)21-31-17-13-30(34,14-18-31)26-10-11-27-25(19-26)20-28(35-27)29(33)32-15-6-9-24(12-16-32)23-7-4-3-5-8-23/h3-5,7-8,10-11,19-20,22,24,34H,6,9,12-18,21H2,1-2H3
• InChIKey: QKRDGUZVVPWXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-(2-methylpropyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-isobutyl-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1515281
• LogD (pH = 7.4): 2.5462477
• Log P: 4.493649
• Molar Refractivity: 140.9358 cm^3
• Polarizability: 55.474915 Å^3
• Polar Surface Area: 56.92 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: 4.81
• LOG S: -7.0
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4