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

• ChemBase ID: 362579
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H25N5O/c1-2-3-18-14-25(23-22-18)13-15-7-10-24(11-8-15)20(26)17-4-5-19-16(12-17)6-9-21-19/h4-6,9,12,14-15,21H,2-3,7-8,10-11,13H2,1H3
• InChIKey: RWFNYLVKXUFOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9639375
• LogD (pH = 7.4): 2.9639423
• Log P: 2.9639423
• Molar Refractivity: 113.4351 cm^3
• Polarizability: 39.57752 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.63
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5