methyl 2-(3-{[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate

• ChemBase ID: 360761
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: n1(cc(c2c1cccc2)CN1C[C@H]([C@H](N2CCOCC2)CC1)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c1-27-21(26)15-24-13-16(17-4-2-3-5-18(17)24)12-22-7-6-19(20(25)14-22)23-8-10-28-11-9-23/h2-5,13,19-20,25H,6-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: ACJZCZGDFAIEPQ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-{[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]methyl}indol-1-yl)acetate
• Synonyms: methyl (3-{[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]methyl}-1H-indol-1-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7129612
• LogD (pH = 7.4): -0.7131449
• Log P: 0.978969
• Molar Refractivity: 107.0603 cm^3
• Polarizability: 43.136086 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -1.84
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 5