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

• ChemBase ID: 361896
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(NCc1cscc1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1cscc1
• InChI: InChI=1S/C23H25N3O2S/c27-23(25-15-18-10-14-29-17-18)19-4-6-21(7-5-19)28-22-8-12-26(13-9-22)16-20-3-1-2-11-24-20/h1-7,10-11,14,17,22H,8-9,12-13,15-16H2,(H,25,27)
• InChIKey: ZBGNFTIORGXVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3475742
• LogD (pH = 7.4): 2.8126886
• Log P: 3.0098846
• Molar Refractivity: 115.5993 cm^3
• Polarizability: 44.456593 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: 3.02
• LOG S: -5.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7