3-chloro-4-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 540901
• Molecular Formular: C20H29ClN2O3S2
• Molecular Mass: 445.03886
• Monoisotopic Mass: 444.13081248
• SMILES: N1(C2CSCCSC2)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H29ClN2O3S2/c1-25-9-6-22-20(24)15-2-3-19(18(21)12-15)26-17-4-7-23(8-5-17)16-13-27-10-11-28-14-16/h2-3,12,16-17H,4-11,13-14H2,1H3,(H,22,24)
• InChIKey: RUFMTXZEXIUSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(1,4-dithiepan-6-yl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61707866
• LogD (pH = 7.4): 1.0798638
• Log P: 2.4273758
• Molar Refractivity: 120.1551 cm^3
• Polarizability: 46.571407 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: 2.75
• LOG S: -5.33
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6