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

• ChemBase ID: 376750
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1n(cc(n1)CCCO)C1CCN(Cc2n(c3c(c2)cccc3)C)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N5O/c1-23-19(13-16-5-2-3-7-20(16)23)15-24-10-8-18(9-11-24)25-14-17(21-22-25)6-4-12-26/h2-3,5,7,13-14,18,26H,4,6,8-12,15H2,1H3
• InChIKey: AAAZBYLGNAKWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{1-[(1-methylindol-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-1-ol
• Synonyms: 3-(1-{1-[(1-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0631268
• LogD (pH = 7.4): 0.67848873
• Log P: 1.8537445
• Molar Refractivity: 114.9909 cm^3
• Polarizability: 40.65674 Å^3
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.72
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 6