1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 417916
• Molecular Formular: C25H32N6O
• Molecular Mass: 432.56118
• Monoisotopic Mass: 432.26375967
• SMILES: N1(C(=O)CCn2ncnc2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCn1cncn1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H32N6O/c1-29(18-22-7-12-26-13-8-22)24(17-21-5-3-2-4-6-21)23-9-14-30(15-10-23)25(32)11-16-31-20-27-19-28-31/h2-8,12-13,19-20,23-24H,9-11,14-18H2,1H3
• InChIKey: UGLOSIBBSLTDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: N-methyl-2-phenyl-N-(4-pyridinylmethyl)-1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2785614
• LogD (pH = 7.4): -0.08920367
• Log P: 2.1371007
• Molar Refractivity: 138.2977 cm^3
• Polarizability: 48.57019 Å^3
• Polar Surface Area: 67.15 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: 1.89
• LOG S: -2.54
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 9