1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 594320
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(N(CCc2ccccc2)C)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N5O/c1-28(14-12-21-7-4-3-5-8-21)24-9-6-13-29(18-24)16-22-10-11-25(31-2)23(15-22)17-30-20-26-19-27-30/h3-5,7-8,10-11,15,19-20,24H,6,9,12-14,16-18H2,1-2H3
• InChIKey: QYTIMSSIPCVTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.095817864
• LogD (pH = 7.4): 1.4575752
• Log P: 3.7201283
• Molar Refractivity: 138.3519 cm^3
• Polarizability: 48.555225 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.25
• LOG S: -2.9
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 8