[2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 445393
• Molecular Formular: C25H31N5O2S
• Molecular Mass: 465.61094
• Monoisotopic Mass: 465.21984626
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ncccc3)C)Cc3cc(OC)ccc3)CC2)c(nns1)C
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C25H31N5O2S/c1-18-24(33-28-27-18)25(31)30-13-10-20(11-14-30)23(16-19-7-6-9-22(15-19)32-3)29(2)17-21-8-4-5-12-26-21/h4-9,12,15,20,23H,10-11,13-14,16-17H2,1-3H3
• InChIKey: ONHNENIIRKXHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• Synonyms: (2-(3-methoxyphenyl)-1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}ethyl)methyl(2-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.13750501
• LogD (pH = 7.4): 1.8606694
• Log P: 3.114695
• Molar Refractivity: 131.307 cm^3
• Polarizability: 49.972416 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.82
• LOG S: -3.25
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7