3-(1H-1,3-benzodiazol-1-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 347071
• Molecular Formular: C26H25N3O2
• Molecular Mass: 411.4956
• Monoisotopic Mass: 411.19467706
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CCn1cnc2c1cccc2
• InChI: InChI=1S/C26H25N3O2/c30-25(14-16-29-18-27-23-12-3-4-13-24(23)29)28-15-6-9-20(17-28)26(31)22-11-5-8-19-7-1-2-10-21(19)22/h1-5,7-8,10-13,18,20H,6,9,14-17H2
• InChIKey: SDKZRJDWCDCRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.181053
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.507189
• LogD (pH = 7.4): 3.8050082
• Log P: 3.8113196
• Molar Refractivity: 120.76 cm^3
• Polarizability: 48.925392 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -5.02
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5