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

• ChemBase ID: 637415
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CCCN(C2)CC(=O)N)nc2c1cccc2
• InChI: InChI=1S/C19H27N5O2/c1-2-24-16-8-4-3-7-15(16)22-18(24)9-10-21-19(26)14-6-5-11-23(12-14)13-17(20)25/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: LJGSUBAQPYSURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.623405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.855539
• LogD (pH = 7.4): -0.013104989
• Log P: 0.40835622
• Molar Refractivity: 100.0365 cm^3
• Polarizability: 39.87409 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.71
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7