(3S,4S)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 411295
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N2O2/c1-25-17-6-2-4-15(12-17)19-9-11-23(14-21(19)24)13-16-5-3-7-20-18(16)8-10-22-20/h2-8,10,12,19,21-22,24H,9,11,13-14H2,1H3/t19-,21+/m0/s1
• InChIKey: DIIPJXNTKOCCOV-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19786766
• LogD (pH = 7.4): 1.2257655
• Log P: 3.1299727
• Molar Refractivity: 100.2205 cm^3
• Polarizability: 40.07621 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -3.53
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 4