N-(pyridin-2-ylmethyl)-4-{[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 589372
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: n1c(scc1)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nccs1)NCc1ccccn1
• InChI: InChI=1S/C22H24N4O2S/c27-22(25-15-18-3-1-2-10-23-18)17-4-6-19(7-5-17)28-20-8-12-26(13-9-20)16-21-24-11-14-29-21/h1-7,10-11,14,20H,8-9,12-13,15-16H2,(H,25,27)
• InChIKey: USMSXFLSEJWNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-4-{[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-4-{[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-pyridinylmethyl)-4-{[1-(1,3-thiazol-2-ylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6045369
• LogD (pH = 7.4): 1.8594725
• Log P: 1.9614019
• Molar Refractivity: 113.0289 cm^3
• Polarizability: 43.590115 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -4.65
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7