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

• ChemBase ID: 333225
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: N1(C(=O)C2CC=CCC2)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1)C1CCC=CC1
• 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/h1-2,4-6,9-11,14,17,19,22H,3,7-8,12-13,15-16,18H2,(H,27,29)
• InChIKey: VGMHYUOAEMIFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(3-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): 2.4654734
• LogD (pH = 7.4): 2.4832132
• Log P: 2.4834445
• Molar Refractivity: 120.4709 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: 1.74
• LOG S: -5.64
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6