N-{1-cyclopentyl-7-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide

• ChemBase ID: 391121
• Molecular Formular: C30H31N5O2
• Molecular Mass: 493.59944
• Monoisotopic Mass: 493.24777526
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N1CCC(CC1)c1ccncc1)C1CCCC1
• InChI: InChI=1S/C30H31N5O2/c36-29(23-6-2-1-3-7-23)33-24-18-26(28-27(19-24)32-20-35(28)25-8-4-5-9-25)30(37)34-16-12-22(13-17-34)21-10-14-31-15-11-21/h1-3,6-7,10-11,14-15,18-20,22,25H,4-5,8-9,12-13,16-17H2,(H,33,36)
• InChIKey: XGSGCSNUYVBUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1022854
• LogD (pH = 7.4): 4.2786746
• Log P: 4.2812757
• Molar Refractivity: 145.3124 cm^3
• Polarizability: 55.67069 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -7.58
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5