1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 651850
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CSC(C)C)CCC1
• Canonical SMILES: CC(SCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H25N3OS/c1-13(2)23-12-18(22)21-9-5-6-14(11-21)10-17-19-15-7-3-4-8-16(15)20-17/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,19,20)
• InChIKey: VPSNBBHRAWNEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(isopropylsulfanyl)ethanone
• Synonyms: 2-({1-[(isopropylthio)acetyl]-3-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.827973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3069313
• LogD (pH = 7.4): 2.5380123
• Log P: 2.5420458
• Molar Refractivity: 95.6508 cm^3
• Polarizability: 38.461075 Å^3
• Polar Surface Area: 48.99 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.44
• Polar Surface Area: 48.99 Å^2