N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 775795
• Molecular Formular: C20H30N2O3S2
• Molecular Mass: 410.5938
• Monoisotopic Mass: 410.16978483
• SMILES: N1(C2CSCCSC2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C20H30N2O3S2/c1-24-18-8-16(9-19(10-18)25-2)20(23)21-11-15-4-3-5-22(12-15)17-13-26-6-7-27-14-17/h8-10,15,17H,3-7,11-14H2,1-2H3,(H,21,23)
• InChIKey: MZTOCXCGXMRMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0706626
• LogD (pH = 7.4): 0.42405275
• Log P: 2.2147927
• Molar Refractivity: 115.4892 cm^3
• Polarizability: 44.648773 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.56
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4