N-(1-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 460038
• Molecular Formular: C26H33N5O4
• Molecular Mass: 479.57132
• Monoisotopic Mass: 479.25325456
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C26H33N5O4/c1-18-27-19(2)31(28-18)17-25(32)30-12-10-21(11-13-30)23(16-20-7-5-8-22(15-20)34-4)29(3)26(33)24-9-6-14-35-24/h5-9,14-15,21,23H,10-13,16-17H2,1-4H3
• InChIKey: JYUNBWIXHLZKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(1-{1-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• Synonyms: N-[1-{1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0213141
• LogD (pH = 7.4): 2.0221066
• Log P: 2.0221167
• Molar Refractivity: 144.0035 cm^3
• Polarizability: 50.11945 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.6
• LOG S: -4.02
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 7