2-({4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 322285
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: c1(C(=O)C2CN(C3CCN(CC3)Cc3ncccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H33N3O3/c1-30-22-8-9-23(24(16-22)31-2)25(29)19-6-5-13-28(17-19)21-10-14-27(15-11-21)18-20-7-3-4-12-26-20/h3-4,7-9,12,16,19,21H,5-6,10-11,13-15,17-18H2,1-2H3
• InChIKey: FRYSEKCYGABFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: (2,4-dimethoxyphenyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.209345
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7669532
• LogD (pH = 7.4): 1.0903301
• Log P: 2.473163
• Molar Refractivity: 122.3441 cm^3
• Polarizability: 47.80636 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.77
• LOG S: -2.06
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5