3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 567941
• Molecular Formular: C20H30N2O2S2
• Molecular Mass: 394.5944
• Monoisotopic Mass: 394.17487021
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H30N2O2S2/c1-24-19-4-2-3-17(13-19)21-20(23)6-5-16-7-9-22(10-8-16)18-14-25-11-12-26-15-18/h2-4,13,16,18H,5-12,14-15H2,1H3,(H,21,23)
• InChIKey: DNWNNPNMQNOEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2806969
• LogD (pH = 7.4): 0.9281136
• Log P: 3.1266904
• Molar Refractivity: 114.646 cm^3
• Polarizability: 44.176212 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.75
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5