N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 695978
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(nns1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2snnc2C)C)ccc1OC
• InChI: InChI=1S/C20H28N4O3S/c1-14-19(28-22-21-14)20(25)24-10-5-6-16(13-24)23(2)11-9-15-7-8-17(26-3)18(12-15)27-4/h7-8,12,16H,5-6,9-11,13H2,1-4H3
• InChIKey: SDPAWRZMZCCVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.84204304
• LogD (pH = 7.4): 0.7949511
• Log P: 2.3057864
• Molar Refractivity: 111.1277 cm^3
• Polarizability: 41.988075 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: 1.9
• LOG S: -1.87
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5