(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 501075
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-13-14-3-2-4-15(20)19(14)21-16(13)11-22-6-5-17(18(24)12-22)23-7-9-25-10-8-23/h2-4,17-18,21,24H,5-12H2,1H3/t17-,18-/m1/s1
• InChIKey: ICTZMQPANPFLPG-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77302223
• LogD (pH = 7.4): 1.3865616
• Log P: 2.1688828
• Molar Refractivity: 101.0334 cm^3
• Polarizability: 40.495502 Å^3
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -2.24
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 3