1-(2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 537752
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)n2C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H26N6O3/c1-22-14-6-5-13(10-15(14)23(2)18(22)27)21-17(26)20-7-9-24-8-3-4-12(11-24)16(19)25/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H2,19,25)(H2,20,21,26)
• InChIKey: XUFFFYUCHQNTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.394219
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.960368
• LogD (pH = 7.4): -1.1923212
• Log P: -0.19603094
• Molar Refractivity: 102.7322 cm^3
• Polarizability: 38.405434 Å^3
• Polar Surface Area: 111.01 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.19
• LOG S: -3.4
• Polar Surface Area: 114.39 Å^2
• Rotatable Bonds: 5