[(1-cyclohexylpiperidin-3-yl)methyl](2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 834275
• Molecular Formular: C27H37N3O
• Molecular Mass: 419.60218
• Monoisotopic Mass: 419.29366282
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc3c(OCC3)cc2)CCC1)C1CCCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)CCO2)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H37N3O/c1-2-8-26(9-3-1)30-14-5-7-24(21-30)20-29(19-23-6-4-13-28-17-23)18-22-10-11-27-25(16-22)12-15-31-27/h4,6,10-11,13,16-17,24,26H,1-3,5,7-9,12,14-15,18-21H2
• InChIKey: NLZSWYWYVTZSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl](2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl](2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5504998
• LogD (pH = 7.4): 1.3535789
• Log P: 4.6318946
• Molar Refractivity: 128.0137 cm^3
• Polarizability: 49.98824 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -3.69
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7