2-[(cyclopropylmethyl)sulfanyl]-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 317037
• Molecular Formular: C18H25NO3S
• Molecular Mass: 335.461
• Monoisotopic Mass: 335.15551467
• SMILES: N1(C(=O)CSCC2CC2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H25NO3S/c1-21-16-4-2-3-5-17(16)22-15-8-10-19(11-9-15)18(20)13-23-12-14-6-7-14/h2-5,14-15H,6-13H2,1H3
• InChIKey: LTGYDYVWNANHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
• Synonyms: 1-{[(cyclopropylmethyl)thio]acetyl}-4-(2-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2019777
• LogD (pH = 7.4): 2.2019777
• Log P: 2.2019777
• Molar Refractivity: 93.1781 cm^3
• Polarizability: 36.597622 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -4.45
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7