[(2,2-dimethyloxan-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 524308
• Molecular Formular: C26H44N4O
• Molecular Mass: 428.65376
• Monoisotopic Mass: 428.35151205
• SMILES: N1(C2CCN(CC2)C)CCC(CN(CC2CC(OCC2)(C)C)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccncc1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H44N4O/c1-26(2)18-24(10-17-31-26)21-29(19-22-4-11-27-12-5-22)20-23-6-15-30(16-7-23)25-8-13-28(3)14-9-25/h4-5,11-12,23-25H,6-10,13-21H2,1-3H3
• InChIKey: XMSBQVQYFNNYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyloxan-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(2,2-dimethyloxan-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -6.272906
• LogD (pH = 7.4): -3.411071
• Log P: 2.3301218
• Molar Refractivity: 130.5145 cm^3
• Polarizability: 51.21434 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -1.65
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 7