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

• ChemBase ID: 359698
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)C1CCN(CC(=O)N)CC1)C(C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)18(19-22-15-5-4-13(3)10-16(15)23-19)24-20(27)14-6-8-25(9-7-14)11-17(21)26/h4-5,10,12,14,18H,6-9,11H2,1-3H3,(H2,21,26)(H,22,23)(H,24,27)
• InChIKey: CIUDYVPIKJEWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.650131
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6707375
• LogD (pH = 7.4): 1.1290084
• Log P: 1.4046328
• Molar Refractivity: 104.3765 cm^3
• Polarizability: 41.716763 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: 1.31
• LOG S: -3.03
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6