4-[2-({4-benzyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine

• ChemBase ID: 719102
• Molecular Formular: C26H34N6OS
• Molecular Mass: 478.65276
• Monoisotopic Mass: 478.25148074
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: O1CCN(CC1)CCSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H34N6OS/c1-2-5-22(6-3-1)21-32-25(28-29-26(32)34-18-15-30-13-16-33-17-14-30)24-8-11-31(12-9-24)20-23-7-4-10-27-19-23/h1-7,10,19,24H,8-9,11-18,20-21H2
• InChIKey: MJUUCBVOTBTMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({4-benzyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-({4-benzyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• Synonyms: 4-[2-({4-benzyl-5-[1-(3-pyridinylmethyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5497337
• LogD (pH = 7.4): 1.9686439
• Log P: 2.8118904
• Molar Refractivity: 140.89 cm^3
• Polarizability: 53.69229 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 9