1-{4-[3-(thiomorpholin-4-ylmethyl)phenoxy]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 395352
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCSCC3)ccc2)CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCSCC1)Cn1cncn1
• InChI: InChI=1S/C20H27N5O2S/c26-20(14-25-16-21-15-22-25)24-6-4-18(5-7-24)27-19-3-1-2-17(12-19)13-23-8-10-28-11-9-23/h1-3,12,15-16,18H,4-11,13-14H2
• InChIKey: BPSGZZRDZSCJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(thiomorpholin-4-ylmethyl)phenoxy]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(thiomorpholin-4-ylmethyl)phenoxy]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 4-(3-{[1-(1H-1,2,4-triazol-1-ylacetyl)-4-piperidinyl]oxy}benzyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5146382
• LogD (pH = 7.4): 0.22209395
• Log P: 0.7877458
• Molar Refractivity: 123.7227 cm^3
• Polarizability: 42.967533 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -1.99
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6