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

• ChemBase ID: 823738
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-36-16-15-33-20-30-26-18-24(31-28(34)22-11-6-3-7-12-22)17-25(27(26)33)29(35)32-14-8-13-23(19-32)21-9-4-2-5-10-21/h2,4-5,9-10,17-18,20,22-23H,3,6-8,11-16,19H2,1H3,(H,31,34)
• InChIKey: KUFHQCVGPLOGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.367168
• LogD (pH = 7.4): 4.4336157
• Log P: 4.4345527
• Molar Refractivity: 142.5543 cm^3
• Polarizability: 55.052166 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -7.41
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6