(3S,4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 665573
• Molecular Formular: C20H22N2OS
• Molecular Mass: 338.46648
• Monoisotopic Mass: 338.14528433
• SMILES: n1c(scc1C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1scc(n1)C
• InChI: InChI=1S/C20H22N2OS/c1-14-13-24-20(21-14)12-22-9-8-18(19(23)11-22)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,13,18-19,23H,8-9,11-12H2,1H3/t18-,19+/m0/s1
• InChIKey: CUYUWXVXGVBALK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0013907
• LogD (pH = 7.4): 2.6584632
• Log P: 3.041688
• Molar Refractivity: 98.2479 cm^3
• Polarizability: 39.367504 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -4.1
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3