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

• ChemBase ID: 701779
• Molecular Formular: C20H29ClN2O2S2
• Molecular Mass: 429.03946
• Monoisotopic Mass: 428.13589786
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C20H29ClN2O2S2/c1-25-19-6-5-16(11-18(19)21)22-20(24)7-4-15-3-2-8-23(12-15)17-13-26-9-10-27-14-17/h5-6,11,15,17H,2-4,7-10,12-14H2,1H3,(H,22,24)
• InChIKey: FABCDNJSBYBYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45577827
• LogD (pH = 7.4): 1.8265274
• Log P: 3.8086889
• Molar Refractivity: 119.3738 cm^3
• Polarizability: 46.06575 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: 4.08
• LOG S: -5.52
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5