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

• ChemBase ID: 847717
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CN3CCCC3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCC(CC1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C22H28N6O/c29-22(20-13-23-21-6-2-1-5-19(20)21)27-11-7-17(8-12-27)14-28-16-18(24-25-28)15-26-9-3-4-10-26/h1-2,5-6,13,16-17,23H,3-4,7-12,14-15H2
• InChIKey: FVKNFWXXLNNZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.370179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23807254
• LogD (pH = 7.4): 1.8237814
• Log P: 2.1161337
• Molar Refractivity: 125.1772 cm^3
• Polarizability: 44.139885 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: 1.43
• LOG S: -3.28
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5