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

• ChemBase ID: 836325
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: C(=O)(NCc1ccncc1)c1ccc(OC2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1CCC=CC1)NCc1ccncc1
• InChI: InChI=1S/C25H31N3O2/c29-25(27-18-20-10-14-26-15-11-20)22-6-8-23(9-7-22)30-24-12-16-28(17-13-24)19-21-4-2-1-3-5-21/h1-2,6-11,14-15,21,24H,3-5,12-13,16-19H2,(H,27,29)
• InChIKey: YYFVSBLMXFAQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9960985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36377314
• LogD (pH = 7.4): 0.8530033
• Log P: 3.1758595
• Molar Refractivity: 121.2647 cm^3
• Polarizability: 46.30293 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: 3.59
• LOG S: -5.27
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7