5-(4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole

• ChemBase ID: 486442
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCC(CC1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C22H28N6O/c29-22(19-3-4-21-18(13-19)5-8-23-21)27-11-6-17(7-12-27)14-28-16-20(24-25-28)15-26-9-1-2-10-26/h3-5,8,13,16-17,23H,1-2,6-7,9-12,14-15H2
• InChIKey: LJRFGVXBYICXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 5-(4-{[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole
• Synonyms: 5-[(4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23807248
• LogD (pH = 7.4): 1.8237818
• Log P: 2.1161337
• Molar Refractivity: 125.1772 cm^3
• Polarizability: 44.132534 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -3.2
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5