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

• ChemBase ID: 427185
• Molecular Formular: C28H29N5O2
• Molecular Mass: 467.56216
• Monoisotopic Mass: 467.23212519
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)CC(c2ccccc2)CCC1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H29N5O2/c1-20(34)31-26-17-23(28(35)32-14-7-10-22(18-32)21-8-3-2-4-9-21)16-25-27(26)33(19-30-25)15-12-24-11-5-6-13-29-24/h2-6,8-9,11,13,16-17,19,22H,7,10,12,14-15,18H2,1H3,(H,31,34)
• InChIKey: DIZKCANWMPVCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8689466
• LogD (pH = 7.4): 3.1879644
• Log P: 3.1933112
• Molar Refractivity: 136.9415 cm^3
• Polarizability: 52.663578 Å^3
• Polar Surface Area: 80.12 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: 3.37
• LOG S: -6.52
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6