N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 629284
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: n1c(CC(=O)N[C@@H]2[C@H](NC3CCN(CC3)CC)CC2)csc1C
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H28N4OS/c1-3-21-8-6-13(7-9-21)19-15-4-5-16(15)20-17(22)10-14-11-23-12(2)18-14/h11,13,15-16,19H,3-10H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: YIDJQFPBFDJETE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.469491
• LogD (pH = 7.4): -2.0774417
• Log P: 0.73997766
• Molar Refractivity: 93.1671 cm^3
• Polarizability: 36.60934 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.13
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6