N-(2,4-dimethoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide

• ChemBase ID: 694618
• Molecular Formular: C21H32N2O3S2
• Molecular Mass: 424.62038
• Monoisotopic Mass: 424.18543489
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H32N2O3S2/c1-25-18-4-5-19(20(13-18)26-2)22-21(24)6-3-16-7-9-23(10-8-16)17-14-27-11-12-28-15-17/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: QRBJKEJCAGBRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43836722
• LogD (pH = 7.4): 0.7704456
• Log P: 2.9690192
• Molar Refractivity: 121.1092 cm^3
• Polarizability: 46.694855 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.67
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5