(3S)-3-({1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)azepan-2-one

• ChemBase ID: 365010
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(N[C@@H]2C(=O)NCCCC2)CC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC1CCN(CC1)c1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H26N4OS/c25-20-18(3-1-2-10-21-20)23-16-8-11-24(12-9-16)17-6-4-15(5-7-17)19-13-26-14-22-19/h4-7,13-14,16,18,23H,1-3,8-12H2,(H,21,25)/t18-/m0/s1
• InChIKey: DIPYOKPSWKUOCS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)azepan-2-one
• Synonyms: (3S)-3-({1-[4-(1,3-thiazol-4-yl)phenyl]-4-piperidinyl}amino)-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3869295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73062307
• LogD (pH = 7.4): 0.6175229
• Log P: 2.3739555
• Molar Refractivity: 105.3064 cm^3
• Polarizability: 41.718555 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -4.08
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4