6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 431023
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H23N5O/c26-20(17-4-3-16-5-8-21-18(16)11-17)24-9-6-14(7-10-24)12-25-13-19(22-23-25)15-1-2-15/h3-5,8,11,13-15,21H,1-2,6-7,9-10,12H2
• InChIKey: PSAPXZWBVQEWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.6064 cm^3
• Polarizability: 38.848522 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.057146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.59863
• LogD (pH = 7.4): 2.598634
• Log P: 2.598634

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -3.09