1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 839420
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(csc1CN1CC(CN2CCCCC2)(CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(C1)Cc1scc(n1)c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C20H27N3OS/c24-20(15-22-10-5-2-6-11-22)9-12-23(16-20)13-19-21-18(14-25-19)17-7-3-1-4-8-17/h1,3-4,7-8,14,24H,2,5-6,9-13,15-16H2
• InChIKey: SKLOUMHQLBTCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4174149
• LogD (pH = 7.4): 0.44142172
• Log P: 2.7305567
• Molar Refractivity: 102.8099 cm^3
• Polarizability: 41.540936 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -4.14
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5