1-{3-[2-(methoxymethyl)piperidin-1-yl]propyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 849215
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: n1c(n(c2c1cccc2)CCCN1C(COC)CCCC1)C
• Canonical SMILES: COCC1CCCCN1CCCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H27N3O/c1-15-19-17-9-3-4-10-18(17)21(15)13-7-12-20-11-6-5-8-16(20)14-22-2/h3-4,9-10,16H,5-8,11-14H2,1-2H3
• InChIKey: JUPCSSPNWSWSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(methoxymethyl)piperidin-1-yl]propyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{3-[2-(methoxymethyl)piperidin-1-yl]propyl}-2-methyl-1,3-benzodiazole
• Synonyms: 1-{3-[2-(methoxymethyl)-1-piperidinyl]propyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3967357
• LogD (pH = 7.4): 0.30530408
• Log P: 2.5480068
• Molar Refractivity: 90.0461 cm^3
• Polarizability: 36.268215 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -3.0
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5