(1-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase ID: 725213
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3cc(oc3cc2)C)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H23N5O2/c1-13-7-16-8-15(4-5-18(16)26-13)19(25)23-6-2-3-14(10-23)11-24-12-17(9-20)21-22-24/h4-5,7-8,12,14H,2-3,6,9-11,20H2,1H3
• InChIKey: NMQOAWQQNLQTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3693296
• LogD (pH = 7.4): 0.29576007
• Log P: 1.1961875
• Molar Refractivity: 110.3724 cm^3
• Polarizability: 38.51055 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.69
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4