2-(ethylamino)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 843789
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1CCCN(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H28N4O2S/c1-4-21-20-22-14(2)18(27-20)19(25)23-16-8-6-10-24(13-16)12-15-7-5-9-17(11-15)26-3/h5,7,9,11,16H,4,6,8,10,12-13H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: QMLVSKWCUOPNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[1-(3-methoxybenzyl)-3-piperidinyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7872805
• LogD (pH = 7.4): 2.303651
• Log P: 2.5350115
• Molar Refractivity: 110.3389 cm^3
• Polarizability: 41.493526 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.84
• LOG S: -4.3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4