dimethyl[(4-methyl-5-{1-[1-(4-methylphenyl)piperidin-4-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 754324
• Molecular Formular: C23H36N6
• Molecular Mass: 396.57214
• Monoisotopic Mass: 396.30014518
• SMILES: n1(c(nnc1C1CCN(C2CCN(c3ccc(cc3)C)CC2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H36N6/c1-18-5-7-20(8-6-18)29-15-11-21(12-16-29)28-13-9-19(10-14-28)23-25-24-22(27(23)4)17-26(2)3/h5-8,19,21H,9-17H2,1-4H3
• InChIKey: CMJGFTPNMAZTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-methyl-5-{1-[1-(4-methylphenyl)piperidin-4-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-methyl-5-{1-[1-(4-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1'-(4-methylphenyl)-1,4'-bipiperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.220944
• LogD (pH = 7.4): 0.30576608
• Log P: 2.1736016
• Molar Refractivity: 123.1532 cm^3
• Polarizability: 45.988 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -3.41
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 5