3-(1H-1,3-benzodiazol-2-yl)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}propan-1-one

• ChemBase ID: 405617
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-27(17-15-19-8-3-2-4-9-19)20-10-7-16-28(18-20)24(29)14-13-23-25-21-11-5-6-12-22(21)26-23/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3,(H,25,26)
• InChIKey: WQZODYNNOJJDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07724742
• LogD (pH = 7.4): 1.7568495
• Log P: 3.3451843
• Molar Refractivity: 116.516 cm^3
• Polarizability: 46.47485 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.39
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7