3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 578302
• Molecular Formular: C12H22N4OS
• Molecular Mass: 270.39428
• Monoisotopic Mass: 270.15143234
• SMILES: n1c(scc1CCCNCC1(O)CNCCC1)N
• Canonical SMILES: Nc1scc(n1)CCCNCC1(O)CCCNC1
• InChI: InChI=1S/C12H22N4OS/c13-11-16-10(7-18-11)3-1-5-14-8-12(17)4-2-6-15-9-12/h7,14-15,17H,1-6,8-9H2,(H2,13,16)
• InChIKey: BLPAAJRQTOZWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059432
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.713465
• LogD (pH = 7.4): -3.3325315
• Log P: -0.012314868
• Molar Refractivity: 73.7378 cm^3
• Polarizability: 28.683529 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.81
• LOG S: 0.53
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6