dimethyl[(4-{1-[(5-methylfuran-2-yl)methyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase ID: 483804
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1oc(cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H28N2O/c1-16-7-12-19(23-16)15-22-13-5-4-6-20(22)18-10-8-17(9-11-18)14-21(2)3/h7-12,20H,4-6,13-15H2,1-3H3
• InChIKey: AQNKDZSLMKDBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{1-[(5-methylfuran-2-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-{1-[(5-methylfuran-2-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• Synonyms: N,N-dimethyl-1-(4-{1-[(5-methyl-2-furyl)methyl]-2-piperidinyl}phenyl)methanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3366175
• LogD (pH = 7.4): 1.0121293
• Log P: 3.7504537
• Molar Refractivity: 97.1088 cm^3
• Polarizability: 37.476055 Å^3
• Polar Surface Area: 19.62 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -3.52
• Polar Surface Area: 19.62 Å^2