3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase ID: 672297
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: n1c(csc1C)CN1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C14H24N4OS/c1-12-16-13(9-20-12)8-17-4-6-18(7-5-17)11-14(19)2-3-15-10-14/h9,15,19H,2-8,10-11H2,1H3
• InChIKey: VXQWAFKLHFMTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• Synonyms: 3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.932935
• LogD (pH = 7.4): -3.5615005
• Log P: -0.55744326
• Molar Refractivity: 81.2506 cm^3
• Polarizability: 32.023205 Å^3
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.08
• LOG S: 0.53
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 4