3-[(3R,4S)-1-(3-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 587377
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H29N3O4/c1-15-17-4-2-3-5-18(17)23-21(15)22(28)25-9-8-19(24-10-12-29-13-11-24)16(14-25)6-7-20(26)27/h2-5,16,19,23H,6-14H2,1H3,(H,26,27)/t16-,19+/m1/s1
• InChIKey: XVERAAVDABQFHH-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(3-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-1-[(3-methyl-1H-indol-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.007834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0232421
• LogD (pH = 7.4): -1.1654168
• Log P: -1.0206927
• Molar Refractivity: 110.7444 cm^3
• Polarizability: 43.506226 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.58
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5