5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase ID: 769164
• Molecular Formular: C18H22ClN3S
• Molecular Mass: 347.90538
• Monoisotopic Mass: 347.1222964
• SMILES: c1(ncc(s1)CN1CC(c2cc(Cl)ccc2)CC1)N1CCCC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H22ClN3S/c19-16-5-3-4-14(10-16)15-6-9-21(12-15)13-17-11-20-18(23-17)22-7-1-2-8-22/h3-5,10-11,15H,1-2,6-9,12-13H2
• InChIKey: VMQCEJRXCPVXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC Traditional name: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• Synonyms: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-pyrrolidin-1-yl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6770157
• LogD (pH = 7.4): 3.44756
• Log P: 4.4125853
• Molar Refractivity: 97.9485 cm^3
• Polarizability: 37.255295 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -3.01
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4