1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 336817
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1c(onc1C)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)C)NCc1ccccn1
• InChI: InChI=1S/C21H30N6O2/c1-16-24-20(29-25-16)15-26-11-7-19(8-12-26)27-10-4-5-17(14-27)21(28)23-13-18-6-2-3-9-22-18/h2-3,6,9,17,19H,4-5,7-8,10-15H2,1H3,(H,23,28)
• InChIKey: BCEHMJGUAZMBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173086
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0270836
• LogD (pH = 7.4): -1.7368866
• Log P: 0.73696566
• Molar Refractivity: 111.4996 cm^3
• Polarizability: 42.6484 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.18
• LOG S: -2.27
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 6