N-{1-cyclopentyl-7-[2-(methoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide

• ChemBase ID: 408563
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(C(=O)N2C(COC)CCCC2)c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C27H32N4O3/c1-34-17-22-13-7-8-14-30(22)27(33)23-15-20(29-26(32)19-9-3-2-4-10-19)16-24-25(23)31(18-28-24)21-11-5-6-12-21/h2-4,9-10,15-16,18,21-22H,5-8,11-14,17H2,1H3,(H,29,32)
• InChIKey: ADWJKAIINJMHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-cyclopentyl-7-[2-(methoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide
• IUPAC Traditional name: N-{1-cyclopentyl-7-[2-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl}benzamide
• Synonyms: N-(1-cyclopentyl-7-{[2-(methoxymethyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.610779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0277057
• LogD (pH = 7.4): 4.090041
• Log P: 4.0909166
• Molar Refractivity: 133.5394 cm^3
• Polarizability: 51.342583 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.34
• LOG S: -6.25
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5