1-cyclopentanecarbonyl-N-[2-(pyridin-3-ylformamido)ethyl]piperidine-4-carboxamide

• ChemBase ID: 443859
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCNC(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H28N4O3/c25-18(22-10-11-23-19(26)17-6-3-9-21-14-17)15-7-12-24(13-8-15)20(27)16-4-1-2-5-16/h3,6,9,14-16H,1-2,4-5,7-8,10-13H2,(H,22,25)(H,23,26)
• InChIKey: XCXITGJUXWPTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[2-(pyridin-3-ylformamido)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[2-(pyridin-3-ylformamido)ethyl]piperidine-4-carboxamide
• Synonyms: N-[2-({[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22910403
• LogD (pH = 7.4): 0.23414141
• Log P: 0.23420626
• Molar Refractivity: 101.8685 cm^3
• Polarizability: 39.036808 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.38
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6