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

• ChemBase ID: 479042
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CSCC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CSCC1CC1
• InChI: InChI=1S/C18H23N3OS/c22-17(12-23-11-13-7-8-13)21-9-3-4-14(10-21)18-19-15-5-1-2-6-16(15)20-18/h1-2,5-6,13-14H,3-4,7-12H2,(H,19,20)
• InChIKey: SVRQDVHZTOZQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.26
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 3.11

JChem

• Molar Refractivity: 93.7241 cm^3
• Polarizability: 37.725063 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.7275305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3437908
• LogD (pH = 7.4): 2.5391233
• Log P: 2.5423703