[(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase ID: 860291
• Molecular Formular: C16H28N4O2S
• Molecular Mass: 340.48412
• Monoisotopic Mass: 340.19329716
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1C[C@@H](CO)C[C@@H](C1)CN(C)C)C
• InChI: InChI=1S/C16H28N4O2S/c1-5-17-16-18-11(2)14(23-16)15(22)20-8-12(7-19(3)4)6-13(9-20)10-21/h12-13,21H,5-10H2,1-4H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: UNFVVERFUYJMSA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol
• Synonyms: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1778016
• LogD (pH = 7.4): -1.8893952
• Log P: 0.20649123
• Molar Refractivity: 95.4013 cm^3
• Polarizability: 35.55681 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.86
• LOG S: -2.26
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6