(1-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase ID: 675665
• Molecular Formular: C17H21ClN6
• Molecular Mass: 344.84184
• Monoisotopic Mass: 344.15162238
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C17H21ClN6/c18-17-14-3-1-2-4-15(14)20-16(17)11-23-7-5-13(6-8-23)24-10-12(9-19)21-22-24/h1-4,10,13,20H,5-9,11,19H2
• InChIKey: CMWNWPWGMVKEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0077844
• LogD (pH = 7.4): 0.31683993
• Log P: 1.6015574
• Molar Refractivity: 107.1021 cm^3
• Polarizability: 38.07238 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -1.73
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 4