1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 374028
• Molecular Formular: C21H26N4S
• Molecular Mass: 366.52294
• Monoisotopic Mass: 366.18781785
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc2c(c1)nsn2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4S/c1-24(13-11-17-6-3-2-4-7-17)19-8-5-12-25(16-19)15-18-9-10-20-21(14-18)23-26-22-20/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3
• InChIKey: SQTGTVUGCMLQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0722786
• LogD (pH = 7.4): 2.329584
• Log P: 4.555615
• Molar Refractivity: 109.681 cm^3
• Polarizability: 43.24743 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.8
• LOG S: -2.65
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6