3-(3,4-dimethoxybenzoyl)-1-(1,4-dithiepan-6-yl)piperidine

• ChemBase ID: 753301
• Molecular Formular: C19H27NO3S2
• Molecular Mass: 381.55258
• Monoisotopic Mass: 381.14323573
• SMILES: N1(CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)C1CSCCSC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C19H27NO3S2/c1-22-17-6-5-14(10-18(17)23-2)19(21)15-4-3-7-20(11-15)16-12-24-8-9-25-13-16/h5-6,10,15-16H,3-4,7-9,11-13H2,1-2H3
• InChIKey: BILTUKQTNXCODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• Synonyms: (3,4-dimethoxyphenyl)[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540346
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.030798867
• LogD (pH = 7.4): 1.7970823
• Log P: 2.8116937
• Molar Refractivity: 107.3189 cm^3
• Polarizability: 41.86612 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -3.0
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3