N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 485260
• Molecular Formular: C26H30N6OS
• Molecular Mass: 474.621
• Monoisotopic Mass: 474.22018061
• SMILES: C(=O)(N(C(C1CCN(Cc2cc3c(nsn3)cc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C(=O)Cn1cccn1
• InChI: InChI=1S/C26H30N6OS/c1-30(26(33)19-32-13-5-12-27-32)25(17-20-6-3-2-4-7-20)22-10-14-31(15-11-22)18-21-8-9-23-24(16-21)29-34-28-23/h2-9,12-13,16,22,25H,10-11,14-15,17-19H2,1H3
• InChIKey: IKGRWMCRFMIFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.553658
• LogD (pH = 7.4): 3.307828
• Log P: 3.947909
• Molar Refractivity: 147.0635 cm^3
• Polarizability: 53.051495 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.97
• LOG S: -3.68
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8