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

• ChemBase ID: 561187
• Molecular Formular: C22H30ClN3O2S
• Molecular Mass: 436.0105
• Monoisotopic Mass: 435.1747259
• SMILES: n1c(sc(c1Cl)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)N1CCCC1
• Canonical SMILES: OCC1(CCN(CC1)Cc1sc(nc1Cl)N1CCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30ClN3O2S/c1-28-18-6-4-17(5-7-18)14-22(16-27)8-12-25(13-9-22)15-19-20(23)24-21(29-19)26-10-2-3-11-26/h4-7,27H,2-3,8-16H2,1H3
• InChIKey: IAGRSCITUCRYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2056508
• LogD (pH = 7.4): 3.8846843
• Log P: 4.3055506
• Molar Refractivity: 121.0018 cm^3
• Polarizability: 46.019196 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -4.41
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6