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

• ChemBase ID: 397826
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: c1(C(=O)NCc2cscc2)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCc1cscc1
• InChI: InChI=1S/C23H25N3O2S/c27-23(25-15-18-10-14-29-17-18)21-6-1-2-7-22(21)28-20-8-12-26(13-9-20)16-19-5-3-4-11-24-19/h1-7,10-11,14,17,20H,8-9,12-13,15-16H2,(H,25,27)
• InChIKey: QCJYTVLATBEERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0461855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4009037
• LogD (pH = 7.4): 2.8320715
• Log P: 3.0098846
• Molar Refractivity: 115.5993 cm^3
• Polarizability: 44.45931 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: 2.96
• LOG S: -5.21
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7