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

• ChemBase ID: 827731
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H23N5O2/c1-26-13-17-12-24(22-21-17)11-14-5-8-23(9-6-14)19(25)16-2-3-18-15(10-16)4-7-20-18/h2-4,7,10,12,14,20H,5-6,8-9,11,13H2,1H3
• InChIKey: WPEMFBYSKHUQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 5-(4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole
• Synonyms: 5-[(4-{[4-(methoxymethyl)-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): 1.6447152
• LogD (pH = 7.4): 1.6447163
• Log P: 1.6447163
• Molar Refractivity: 110.6606 cm^3
• Polarizability: 38.498123 Å^3
• Polar Surface Area: 76.04 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: 0.64
• LOG S: -2.32
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5