(2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase ID: 502818
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: c1(nc(cs1)CO)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C15H25N3OS/c1-12(17-6-2-3-7-17)13-4-8-18(9-5-13)15-16-14(10-19)11-20-15/h11-13,19H,2-10H2,1H3
• InChIKey: MANPGHBDQHEJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4428865
• LogD (pH = 7.4): -0.9865669
• Log P: 2.048234
• Molar Refractivity: 83.6909 cm^3
• Polarizability: 32.02378 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -1.0
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4