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

• ChemBase ID: 437882
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C28H35N5O3/c1-36-15-14-32-19-30-24-17-22(31-27(34)20-8-3-2-4-9-20)16-23(26(24)32)28(35)33-13-6-5-11-25(33)21-10-7-12-29-18-21/h7,10,12,16-20,25H,2-6,8-9,11,13-15H2,1H3,(H,31,34)
• InChIKey: WADZHVSBQZJUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3673065
• LogD (pH = 7.4): 3.5004678
• Log P: 3.5023434
• Molar Refractivity: 140.1136 cm^3
• Polarizability: 54.14686 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: 3.71
• LOG S: -5.66
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6