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

• ChemBase ID: 478546
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H30N4O2/c24-12-11-22-9-5-18(6-10-22)23-8-2-4-17(15-23)19(25)21-14-16-3-1-7-20-13-16/h1,3,7,13,17-18,24H,2,4-6,8-12,14-15H2,(H,21,25)
• InChIKey: XSURFCNZXTYAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.36175
• LogD (pH = 7.4): -3.135175
• Log P: -0.32057416
• Molar Refractivity: 99.134 cm^3
• Polarizability: 38.63118 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -1.92
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6