3-[(3R,4S)-4-(dimethylamino)-1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase ID: 767828
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C20H27N3O4/c1-22(2)18-8-9-23(12-13(18)4-7-19(24)25)20(26)17-11-14-10-15(27-3)5-6-16(14)21-17/h5-6,10-11,13,18,21H,4,7-9,12H2,1-3H3,(H,24,25)/t13-,18+/m1/s1
• InChIKey: YVDYYBGMSKHXKS-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.337856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5468061
• LogD (pH = 7.4): -1.5242918
• Log P: -1.5241228
• Molar Refractivity: 103.0919 cm^3
• Polarizability: 40.611786 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.26
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6