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

• ChemBase ID: 682842
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC#CCC
• Canonical SMILES: CCC#CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H32N4O/c1-2-3-6-13-25-15-10-21(11-16-25)26-14-7-8-19(18-26)22(27)24-17-20-9-4-5-12-23-20/h4-5,9,12,19,21H,2,7-8,10-11,13-18H2,1H3,(H,24,27)
• InChIKey: OPXQRSRRVCHXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.17
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.5319061
• LogD (pH = 7.4): -0.7160786
• Log P: 1.9600816
• Molar Refractivity: 110.0015 cm^3
• Polarizability: 42.447224 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.3561325
• H Acceptors: 4