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

• ChemBase ID: 346506
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c2c([nH]c1CNC(=O)C1CN(CC(=O)N)CCC1)ccc(c2C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H25N5O2/c1-11-5-6-14-17(12(11)2)22-16(21-14)8-20-18(25)13-4-3-7-23(9-13)10-15(19)24/h5-6,13H,3-4,7-10H2,1-2H3,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: OLNJEPPKDFPAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.240606
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8384303
• LogD (pH = 7.4): 0.18315719
• Log P: 0.61770225
• Molar Refractivity: 95.7742 cm^3
• Polarizability: 37.955116 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.33
• LOG S: -2.84
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5