1-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 570318
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1ccccn1)NCc1cccnc1
• InChI: InChI=1S/C24H31N5O2/c30-23(16-21-5-1-2-11-26-21)29-14-8-22(9-15-29)28-12-6-20(7-13-28)24(31)27-18-19-4-3-10-25-17-19/h1-5,10-11,17,20,22H,6-9,12-16,18H2,(H,27,31)
• InChIKey: DXNMSABSCFDQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(2-pyridinylacetyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.4110082
• Log P: 0.44303244
• Molar Refractivity: 119.4599 cm^3
• Polarizability: 46.388306 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.485263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9662292

供应商提供(Chembridge)

• Log P: 0.15
• LOG S: -3.1
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1