3-(2-amino-1,3-thiazol-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 674211
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(scc1CCC(=O)NCC(N1CCCCC1)c1cnccc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c19-18-22-15(13-25-18)6-7-17(24)21-12-16(14-5-4-8-20-11-14)23-9-2-1-3-10-23/h4-5,8,11,13,16H,1-3,6-7,9-10,12H2,(H2,19,22)(H,21,24)
• InChIKey: HYBWQIPZWYTOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.294587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0450039
• LogD (pH = 7.4): 0.74680716
• Log P: 1.2959074
• Molar Refractivity: 99.9308 cm^3
• Polarizability: 38.35539 Å^3
• Polar Surface Area: 84.14 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: 0.42
• LOG S: -0.88
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7