4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[1-(thiophen-2-yl)propan-2-yl]benzamide

• ChemBase ID: 575744
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: C(=O)(NC(Cc1sccc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1cccs1
• InChI: InChI=1S/C25H29N3O2S/c1-19(17-24-6-4-16-31-24)27-25(29)20-7-9-22(10-8-20)30-23-11-14-28(15-12-23)18-21-5-2-3-13-26-21/h2-10,13,16,19,23H,11-12,14-15,17-18H2,1H3,(H,27,29)
• InChIKey: HLWJLPOTOMCZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[1-(thiophen-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[1-(thiophen-2-yl)propan-2-yl]benzamide
• Synonyms: N-[1-methyl-2-(2-thienyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1852155
• LogD (pH = 7.4): 3.650351
• Log P: 3.8475604
• Molar Refractivity: 124.6676 cm^3
• Polarizability: 48.143005 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -5.58
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8