1-(6-chloro-1,3-benzothiazol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

• ChemBase ID: 354899
• Molecular Formular: C17H22ClFN4S
• Molecular Mass: 368.8997832
• Monoisotopic Mass: 368.12377362
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NC[C@H]2NC[C@H](C2)F)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C17H22ClFN4S/c18-11-1-2-15-16(7-11)24-17(22-15)23-5-3-13(4-6-23)21-10-14-8-12(19)9-20-14/h1-2,7,12-14,20-21H,3-6,8-10H2/t12-,14-/m0/s1
• InChIKey: ZQVIKGUTYVGACS-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2824392
• LogD (pH = 7.4): 0.59940237
• Log P: 2.998124
• Molar Refractivity: 95.5532 cm^3
• Polarizability: 38.322994 Å^3
• Polar Surface Area: 40.19 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: 2.28
• LOG S: -2.83
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 4