(3S,4R)-3-benzyl-1-(1H-indole-5-carbonyl)-4-methylpiperidin-4-ol

• ChemBase ID: 629761
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C22H24N2O2/c1-22(26)10-12-24(15-19(22)13-16-5-3-2-4-6-16)21(25)18-7-8-20-17(14-18)9-11-23-20/h2-9,11,14,19,23,26H,10,12-13,15H2,1H3/t19-,22+/m0/s1
• InChIKey: RSEAJFMCHCATDB-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-(1H-indole-5-carbonyl)-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-(1H-indole-5-carbonyl)-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-(1H-indol-5-ylcarbonyl)-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0263326
• LogD (pH = 7.4): 3.0263326
• Log P: 3.0263326
• Molar Refractivity: 103.4912 cm^3
• Polarizability: 40.77015 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.53
• LOG S: -3.9
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3