N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase ID: 864223
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H29N5O/c1-28(17-20-12-14-29(15-13-20)18-19-6-4-3-5-7-19)24-26-23(16-25-27-24)21-8-10-22(30-2)11-9-21/h3-11,16,20H,12-15,17-18H2,1-2H3
• InChIKey: MJDXZLZDGMZUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.698274
• LogD (pH = 7.4): 2.2450855
• Log P: 3.9440799
• Molar Refractivity: 123.0693 cm^3
• Polarizability: 47.426903 Å^3
• Polar Surface Area: 54.38 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: 4.45
• LOG S: -3.77
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6