3-(2,4-dimethoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase ID: 429662
• Molecular Formular: C18H27NO3S
• Molecular Mass: 337.47688
• Monoisotopic Mass: 337.17116473
• SMILES: c1(C(=O)C2CN(CCCSC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C18H27NO3S/c1-21-15-7-8-16(17(12-15)22-2)18(20)14-6-4-9-19(13-14)10-5-11-23-3/h7-8,12,14H,4-6,9-11,13H2,1-3H3
• InChIKey: LYKLNUCFHJCHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• Synonyms: (2,4-dimethoxyphenyl){1-[3-(methylthio)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.213224
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10786583
• LogD (pH = 7.4): 1.8764821
• Log P: 2.8663204
• Molar Refractivity: 96.7968 cm^3
• Polarizability: 37.688717 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -2.54
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5