N-{1-benzyl-2-methyl-7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase ID: 353380
• Molecular Formular: C28H29N5O2
• Molecular Mass: 467.56216
• Monoisotopic Mass: 467.23212519
• SMILES: n1(c2c(C(=O)N3C(c4cnccc4)CCCC3)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCC1c1cccnc1)Cc1ccccc1)C
• InChI: InChI=1S/C28H29N5O2/c1-19-30-25-16-23(31-20(2)34)15-24(27(25)33(19)18-21-9-4-3-5-10-21)28(35)32-14-7-6-12-26(32)22-11-8-13-29-17-22/h3-5,8-11,13,15-17,26H,6-7,12,14,18H2,1-2H3,(H,31,34)
• InChIKey: KUPLXIBVSHKYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0011978
• LogD (pH = 7.4): 3.2788568
• Log P: 3.2833545
• Molar Refractivity: 136.9212 cm^3
• Polarizability: 52.657967 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: 3.93
• LOG S: -6.03
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5