3,3-dimethyl-1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 572721
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H25N5O2/c1-12-5-4-6-14-16(12)21-17(20-14)13-7-9-23(10-8-13)15(24)11-19-18(25)22(2)3/h4-6,13H,7-11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: FUFRGBKIZYLBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea
• Synonyms: N,N-dimethyl-N'-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.264122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26258725
• LogD (pH = 7.4): 0.6108108
• Log P: 0.61803365
• Molar Refractivity: 95.7215 cm^3
• Polarizability: 37.64517 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -3.16
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3