1-(1-{[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase ID: 718697
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)CC(O)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2)O
• InChI: InChI=1S/C20H25N5O2/c1-14(26)10-18-13-25(23-22-18)12-15-5-8-24(9-6-15)20(27)17-3-2-16-4-7-21-19(16)11-17/h2-4,7,11,13-15,21,26H,5-6,8-10,12H2,1H3
• InChIKey: DCOJVFGXCPWCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(1-{[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• Synonyms: 1-(1-{[1-(1H-indol-6-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6551734
• LogD (pH = 7.4): 1.6551775
• Log P: 1.6551776
• Molar Refractivity: 115.0276 cm^3
• Polarizability: 40.195946 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5