1-(carbamoylmethyl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 679860
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H22ClN5O2/c18-12-1-2-13-14(9-12)22-16(21-13)3-6-20-17(25)11-4-7-23(8-5-11)10-15(19)24/h1-2,9,11H,3-8,10H2,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: UXNQPAQITJGICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704341
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7120459
• LogD (pH = 7.4): 0.0021811957
• Log P: 0.2760094
• Molar Refractivity: 95.35 cm^3
• Polarizability: 38.15341 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.32
• LOG S: -3.44
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6