3-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase ID: 707076
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C17H25N5O2/c18-17(24)22-9-3-4-13(12-22)16(23)21-10-6-14(7-11-21)20-15-5-1-2-8-19-15/h1-2,5,8,13-14H,3-4,6-7,9-12H2,(H2,18,24)(H,19,20)
• InChIKey: ITTGKWICOKSSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(pyridin-2-ylamino)piperidine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(2-pyridinylamino)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.885192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3763742
• LogD (pH = 7.4): -0.4500819
• Log P: -0.3876084
• Molar Refractivity: 92.6509 cm^3
• Polarizability: 34.79095 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.34
• LOG S: -2.64
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3