1-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 736773
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H30N2O2/c1-15-3-4-20-19(13-15)16(2)21(25-20)14-22-9-5-17(6-10-22)23-11-7-18(24)8-12-23/h3-4,13,17-18,24H,5-12,14H2,1-2H3
• InChIKey: RKEQTOSNQAKSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.734751
• LogD (pH = 7.4): -0.19709998
• Log P: 2.3654757
• Molar Refractivity: 102.5771 cm^3
• Polarizability: 40.731625 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.15
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3