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

• ChemBase ID: 865475
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: n1c(onc1C)CN(C(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N6O2/c1-17-24-21(30-25-17)16-26(2)22(29)19-6-4-10-28(15-19)20-7-11-27(12-8-20)14-18-5-3-9-23-13-18/h3,5,9,13,19-20H,4,6-8,10-12,14-16H2,1-2H3
• InChIKey: ARWHPZQYNRAWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.8951547
• LogD (pH = 7.4): -1.7801875
• Log P: 0.81344205
• Molar Refractivity: 116.9185 cm^3
• Polarizability: 44.48565 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.12
• LOG S: -2.32
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6