2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 414125
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CSCC2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CSCC1CC1
• InChI: InChI=1S/C19H25N3OS/c1-13-3-2-4-16-18(13)21-19(20-16)15-7-9-22(10-8-15)17(23)12-24-11-14-5-6-14/h2-4,14-15H,5-12H2,1H3,(H,20,21)
• InChIKey: LJIQCDDUWDGAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-(1-{[(cyclopropylmethyl)thio]acetyl}-4-piperidinyl)-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.544438
• LogD (pH = 7.4): 2.8926613
• Log P: 2.8998842
• Molar Refractivity: 98.9193 cm^3
• Polarizability: 39.490635 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -4.71
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5