N-[5-(3-benzoylpiperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase ID: 624266
• Molecular Formular: C29H29N5O3
• Molecular Mass: 495.57226
• Monoisotopic Mass: 495.22703981
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C29H29N5O3/c1-20(35)32-26-17-23(16-25-27(26)34(19-31-25)15-12-24-11-5-6-13-30-24)29(37)33-14-7-10-22(18-33)28(36)21-8-3-2-4-9-21/h2-6,8-9,11,13,16-17,19,22H,7,10,12,14-15,18H2,1H3,(H,32,35)
• InChIKey: HSQZNDGELAZZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(3-benzoylpiperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC Traditional name: N-[6-(3-benzoylpiperidine-1-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazol-4-yl]acetamide
• Synonyms: N-{5-[(3-benzoyl-1-piperidinyl)carbonyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazol-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5030732
• LogD (pH = 7.4): 2.822079
• Log P: 2.8274252
• Molar Refractivity: 142.2779 cm^3
• Polarizability: 54.5497 Å^3
• Polar Surface Area: 97.19 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: 2.97
• LOG S: -5.51
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 7