(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-[(3-chlorophenyl)methyl]piperidin-3-yl)methanol

• ChemBase ID: 450091
• Molecular Formular: C21H27Cl2N3OS
• Molecular Mass: 440.42958
• Monoisotopic Mass: 439.12518886
• SMILES: n1c(sc(c1Cl)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)N1CCCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1sc(nc1Cl)N1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H27Cl2N3OS/c22-17-6-3-5-16(11-17)12-21(15-27)7-4-8-25(14-21)13-18-19(23)24-20(28-18)26-9-1-2-10-26/h3,5-6,11,27H,1-2,4,7-10,12-15H2
• InChIKey: CLZYVPWFMUHSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-[(3-chlorophenyl)methyl]piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-[(3-chlorophenyl)methyl]piperidin-3-yl)methanol
• Synonyms: (3-(3-chlorobenzyl)-1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1502507
• LogD (pH = 7.4): 4.81963
• Log P: 5.223174
• Molar Refractivity: 119.1894 cm^3
• Polarizability: 45.378674 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.82
• LOG S: -5.12
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6