(2E)-1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one

• ChemBase ID: 687457
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)/C=C/c2cc(ccc2)C)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)/C=C/c1cccc(c1)C
• InChI: InChI=1S/C19H25N5O/c1-15-4-3-5-16(12-15)6-7-19(25)23-10-8-18(9-11-23)24-14-17(13-20-2)21-22-24/h3-7,12,14,18,20H,8-11,13H2,1-2H3/b7-6+
• InChIKey: MVGLPOHJWJTIBA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-{4-[(methylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
• Synonyms: N-methyl-1-(1-{1-[(2E)-3-(3-methylphenyl)-2-propenoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68191415
• LogD (pH = 7.4): 1.0522937
• Log P: 1.7866045
• Molar Refractivity: 111.2239 cm^3
• Polarizability: 37.866467 Å^3
• Polar Surface Area: 63.05 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: 0.91
• LOG S: -2.45
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5