N3-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 638115
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H25N5O2/c1-11-8-14-15(9-12(11)2)22-16(21-14)5-6-20-17(24)13-4-3-7-23(10-13)18(19)25/h8-9,13H,3-7,10H2,1-2H3,(H2,19,25)(H,20,24)(H,21,22)
• InChIKey: ZRTIRVFSLMIRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.284531
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.50669235
• LogD (pH = 7.4): 1.060751
• Log P: 1.0770231
• Molar Refractivity: 95.5147 cm^3
• Polarizability: 37.564972 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.26
• LOG S: -3.24
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4