N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-amine

• ChemBase ID: 649199
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)nnsc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2csnn2)C)ccc1OC
• InChI: InChI=1S/C19H26N4O3S/c1-22(10-8-14-6-7-17(25-2)18(11-14)26-3)15-5-4-9-23(12-15)19(24)16-13-27-21-20-16/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3
• InChIKey: FRTMRXJXPFUAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7199919
• LogD (pH = 7.4): 0.9170096
• Log P: 2.4278271
• Molar Refractivity: 106.3801 cm^3
• Polarizability: 40.231167 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.4
• LOG S: -1.9
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5