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

• ChemBase ID: 512902
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(C2CCN(Cc3cc(ccc3)C)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H34N4O/c1-20-4-2-5-21(16-20)19-28-12-9-24(10-13-28)29-14-7-23(8-15-29)25(30)27-18-22-6-3-11-26-17-22/h2-6,11,16-17,23-24H,7-10,12-15,18-19H2,1H3,(H,27,30)
• InChIKey: CLXYIZDFZJWMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8050666
• LogD (pH = 7.4): -0.2875417
• Log P: 2.451515
• Molar Refractivity: 122.6495 cm^3
• Polarizability: 47.549698 Å^3
• Polar Surface Area: 48.47 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: 1.77
• LOG S: -3.33
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6