1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-ethoxypropan-1-one

• ChemBase ID: 524186
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCOCC)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N3O2/c1-2-23-11-9-18(22)21-10-5-6-14(13-21)12-17-19-15-7-3-4-8-16(15)20-17/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,19,20)
• InChIKey: JZRHQJXIPDXHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-ethoxypropan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-ethoxypropan-1-one
• Synonyms: 2-{[1-(3-ethoxypropanoyl)-3-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5472286
• LogD (pH = 7.4): 1.7783097
• Log P: 1.7823433
• Molar Refractivity: 89.8062 cm^3
• Polarizability: 36.075577 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.48
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6