1-({1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

• ChemBase ID: 795208
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1n(cc(n1)CN1CC(CC1)O)C1CCN(Cc2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: OC1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H28N6O/c28-20-6-10-26(15-20)13-18-14-27(24-23-18)19-4-8-25(9-5-19)12-16-1-2-21-17(11-16)3-7-22-21/h1-3,7,11,14,19-20,22,28H,4-6,8-10,12-13,15H2
• InChIKey: FZIIRSMMRPIJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1714702
• LogD (pH = 7.4): -0.32768333
• Log P: 1.1512398
• Molar Refractivity: 121.348 cm^3
• Polarizability: 43.447594 Å^3
• Polar Surface Area: 73.21 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: 0.52
• LOG S: -1.41
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5