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

• ChemBase ID: 455518
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: c1(C(=O)NCc2sccc2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1cccs1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H27N3O2S/c1-18-4-5-23(22(15-18)24(28)26-16-21-3-2-14-30-21)29-20-8-12-27(13-9-20)17-19-6-10-25-11-7-19/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3,(H,26,28)
• InChIKey: UHBROUOIOMYVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}-N-(2-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.026406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1310482
• LogD (pH = 7.4): 2.8935916
• Log P: 3.5742736
• Molar Refractivity: 120.9468 cm^3
• Polarizability: 46.224716 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -5.59
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7