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

• ChemBase ID: 602976
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)Cc3cscc3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C26H32N4O3S/c1-28-11-9-23(27-28)26(32)29(2)24(16-19-5-4-6-22(15-19)33-3)21-7-12-30(13-8-21)25(31)17-20-10-14-34-18-20/h4-6,9-11,14-15,18,21,24H,7-8,12-13,16-17H2,1-3H3
• InChIKey: OPLXILZOIIKSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-{2-(3-methoxyphenyl)-1-[1-(3-thienylacetyl)-4-piperidinyl]ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3292603
• LogD (pH = 7.4): 3.3292618
• Log P: 3.3292618
• Molar Refractivity: 145.3302 cm^3
• Polarizability: 51.00433 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -4.84
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7