N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 467780
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(15-6-5-13-25(14-15)19-9-3-4-11-21-19)22-12-10-18-23-16-7-1-2-8-17(16)24-18/h1-4,7-9,11,15H,5-6,10,12-14H2,(H,22,26)(H,23,24)
• InChIKey: ZVZOVTZTBIIWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3183072
• LogD (pH = 7.4): 2.3772073
• Log P: 2.4247367
• Molar Refractivity: 101.1395 cm^3
• Polarizability: 39.698814 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -3.19
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5