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

• ChemBase ID: 379576
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-21(2,16-26)23-20(27)18-6-4-10-25(15-18)19-7-11-24(12-8-19)14-17-5-3-9-22-13-17/h3,5,9,13,18-19,26H,4,6-8,10-12,14-16H2,1-2H3,(H,23,27)
• InChIKey: SXDJZJDDUFQEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2105575
• LogD (pH = 7.4): -2.2036688
• Log P: 0.37657753
• Molar Refractivity: 108.191 cm^3
• Polarizability: 42.314384 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: 0.25
• LOG S: -2.15
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6