1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase ID: 429755
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(C1CN(C2CCN(c3nccc(C#N)c3)CC2)CCC1)NC1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O/c21-13-15-5-8-22-19(12-15)24-10-6-18(7-11-24)25-9-1-2-16(14-25)20(26)23-17-3-4-17/h5,8,12,16-18H,1-4,6-7,9-11,14H2,(H,23,26)
• InChIKey: IMGGXCHOPZKHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• Synonyms: 1'-(4-cyanopyridin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.518952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9200736
• LogD (pH = 7.4): -0.5977238
• Log P: 1.4522932
• Molar Refractivity: 101.9739 cm^3
• Polarizability: 38.73272 Å^3
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.7
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 4