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

• ChemBase ID: 827803
• Molecular Formular: C30H34N2O4
• Molecular Mass: 486.60196
• Monoisotopic Mass: 486.25185758
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(C(=O)C3CC3)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)C(=O)C1CC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H34N2O4/c33-28(23-8-9-23)32-17-13-30(35,14-18-32)25-10-11-26-24(19-25)20-27(36-26)29(34)31-15-4-7-22(12-16-31)21-5-2-1-3-6-21/h1-3,5-6,10-11,19-20,22-23,35H,4,7-9,12-18H2
• InChIKey: DDGCATYGWSLZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.256036
• LogD (pH = 7.4): 3.256036
• Log P: 3.2560363
• Molar Refractivity: 138.862 cm^3
• Polarizability: 54.39984 Å^3
• Polar Surface Area: 73.99 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: 2.29
• LOG S: -7.07
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4