1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase ID: 546717
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(C1CN(C2CCN(c3nc(C#N)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O/c21-13-17-4-1-5-19(22-17)24-11-8-18(9-12-24)25-10-2-3-15(14-25)20(26)23-16-6-7-16/h1,4-5,15-16,18H,2-3,6-12,14H2,(H,23,26)
• InChIKey: ZBWHRJFDYZWONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• Synonyms: 1'-(6-cyanopyridin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5439614
• LogD (pH = 7.4): -0.2489992
• Log P: 1.8381435
• Molar Refractivity: 101.6019 cm^3
• Polarizability: 38.73876 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: 0.88
• LOG S: -2.79
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 4