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

• ChemBase ID: 398856
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: C(=O)(c1cscc1)N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1cscc1)NCc1ccccn1
• InChI: InChI=1S/C23H23N3O3S/c27-22(25-15-19-5-1-2-10-24-19)17-4-3-6-21(14-17)29-20-7-11-26(12-8-20)23(28)18-9-13-30-16-18/h1-6,9-10,13-14,16,20H,7-8,11-12,15H2,(H,25,27)
• InChIKey: PYJLGIYHDMDEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3485105
• LogD (pH = 7.4): 2.366249
• Log P: 2.3664804
• Molar Refractivity: 115.9284 cm^3
• Polarizability: 43.95714 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -6.16
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6