(4S)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 608882
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c(n(cc1)C)C
• Canonical SMILES: O=C(c1ccn(c1C)C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O2/c1-11-12(6-8-16(11)5)13(18)17-9-7-15(4,19)14(2,3)10-17/h6,8,19H,7,9-10H2,1-5H3/t15-/m0/s1
• InChIKey: JOJWDDNXFGUBPR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5038805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3446709
• LogD (pH = 7.4): 1.3446711
• Log P: 1.3446711
• Molar Refractivity: 76.8568 cm^3
• Polarizability: 29.022617 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.02
• LOG S: -2.0
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 1