N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 438325
• Molecular Formular: C27H30N4O2S
• Molecular Mass: 474.6177
• Monoisotopic Mass: 474.20894722
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(nsn4)cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O2S/c1-19-23(12-15-33-19)27(32)30(2)26(17-20-6-4-3-5-7-20)22-10-13-31(14-11-22)18-21-8-9-24-25(16-21)29-34-28-24/h3-9,12,15-16,22,26H,10-11,13-14,17-18H2,1-2H3
• InChIKey: PENIDOQWQWCUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6453168
• LogD (pH = 7.4): 4.399376
• Log P: 5.0394554
• Molar Refractivity: 136.9948 cm^3
• Polarizability: 52.81645 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.46
• LOG S: -3.96
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 7