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

• ChemBase ID: 657914
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: N1(C(=O)C2CC=CCC2)CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)C1CCC=CC1
• InChI: InChI=1S/C25H29N3O3/c29-24(27-18-19-6-5-13-26-17-19)21-9-4-10-23(16-21)31-22-11-14-28(15-12-22)25(30)20-7-2-1-3-8-20/h1-2,4-6,9-10,13,16-17,20,22H,3,7-8,11-12,14-15,18H2,(H,27,29)
• InChIKey: YEWWDURHTNENJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.329443
• LogD (pH = 7.4): 2.400959
• Log P: 2.4019725
• Molar Refractivity: 120.9931 cm^3
• Polarizability: 45.977734 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -5.42
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6