(3R,4R)-1-(1-ethyl-1H-indole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 356775
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C17H22N2O3/c1-2-18-7-5-12-9-13(3-4-15(12)18)17(22)19-8-6-14(11-20)16(21)10-19/h3-5,7,9,14,16,20-21H,2,6,8,10-11H2,1H3/t14-,16+/m1/s1
• InChIKey: UYRHHYHNPBBLKD-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-ethyl-1H-indole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(1-ethylindole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(1-ethyl-1H-indol-5-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6957976
• LogD (pH = 7.4): 0.6957977
• Log P: 0.69579774
• Molar Refractivity: 85.4666 cm^3
• Polarizability: 33.52151 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.1
• LOG S: -2.63
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 3