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

• ChemBase ID: 459863
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)C1=CCCCC1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N3O3/c29-24(27-18-21-10-4-5-14-26-21)20-9-6-11-23(17-20)31-22-12-15-28(16-13-22)25(30)19-7-2-1-3-8-19/h4-7,9-11,14,17,22H,1-3,8,12-13,15-16,18H2,(H,27,29)
• InChIKey: SPIYUTYNKSDBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.677782
• LogD (pH = 7.4): 2.6955225
• Log P: 2.6957538
• Molar Refractivity: 120.2302 cm^3
• Polarizability: 45.978565 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: 3.04
• LOG S: -6.42
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6