N-[1-(2-methoxyethyl)-7-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide

• ChemBase ID: 607969
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C28H35N5O3/c1-36-16-15-33-19-30-25-18-23(31-27(34)22-5-3-2-4-6-22)17-24(26(25)33)28(35)32-13-9-21(10-14-32)20-7-11-29-12-8-20/h7-8,11-12,17-19,21-22H,2-6,9-10,13-16H2,1H3,(H,31,34)
• InChIKey: QXCZTRWNXPRQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-7-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)-7-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• Synonyms: N-(1-(2-methoxyethyl)-7-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.956339
• LogD (pH = 7.4): 3.1362724
• Log P: 3.1389263
• Molar Refractivity: 140.4744 cm^3
• Polarizability: 54.148815 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -6.52
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6