1-(4-{4-chloro-2-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 479782
• Molecular Formular: C21H24ClN3O3S
• Molecular Mass: 433.95156
• Monoisotopic Mass: 433.12269032
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCC1c1nccs1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H24ClN3O3S/c1-14(26)24-10-6-16(7-11-24)28-19-5-4-15(22)13-17(19)21(27)25-9-2-3-18(25)20-23-8-12-29-20/h4-5,8,12-13,16,18H,2-3,6-7,9-11H2,1H3
• InChIKey: OBKMHTZAYSZRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-chloro-2-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-chloro-2-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-4-(4-chloro-2-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}phenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0453331
• LogD (pH = 7.4): 2.0454962
• Log P: 2.0454981
• Molar Refractivity: 112.3544 cm^3
• Polarizability: 43.15817 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -4.08
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4