5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 691069
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C2CN(C(=O)c3cc4ncn(c4cc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H25N5O2/c1-23-14-22-17-12-15(5-6-18(17)23)20(26)25-8-3-4-16(13-25)19-21-7-9-24(19)10-11-27-2/h5-7,9,12,14,16H,3-4,8,10-11,13H2,1-2H3
• InChIKey: YUOUOIWVCDDQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1,3-benzodiazole
• Synonyms: 5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65856844
• LogD (pH = 7.4): 1.3592659
• Log P: 1.3880774
• Molar Refractivity: 103.7149 cm^3
• Polarizability: 40.260303 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.14
• LOG S: -3.07
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5