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

• ChemBase ID: 846263
• Molecular Formular: C22H34N2O3S2
• Molecular Mass: 438.64696
• Monoisotopic Mass: 438.20108496
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C22H34N2O3S2/c1-26-20-7-6-18(21(12-20)27-2)13-23-22(25)8-5-17-4-3-9-24(14-17)19-15-28-10-11-29-16-19/h6-7,12,17,19H,3-5,8-11,13-16H2,1-2H3,(H,23,25)
• InChIKey: CPMWHNNVTGRCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5990331
• LogD (pH = 7.4): 0.771716
• Log P: 2.7538776
• Molar Refractivity: 124.0864 cm^3
• Polarizability: 48.54353 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.37
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6