2-methoxy-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 410091
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(c1c(nccc1)OC)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-26-21-19(12-5-13-22-21)20(25)23-18-11-7-15-24(16-18)14-6-10-17-8-3-2-4-9-17/h2-5,8-9,12-13,18H,6-7,10-11,14-16H2,1H3,(H,23,25)
• InChIKey: ASODEZBJPZVJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-[1-(3-phenylpropyl)-3-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45776582
• LogD (pH = 7.4): 2.2271183
• Log P: 3.2085881
• Molar Refractivity: 103.8518 cm^3
• Polarizability: 39.836864 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: 4.17
• LOG S: -4.51
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6