(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 685932
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N4OS/c1-15-3-5-18(25-15)14-24-9-7-16(8-10-24)12-23(2)13-17-4-6-19-20(11-17)22-26-21-19/h3-6,11,16H,7-10,12-14H2,1-2H3
• InChIKey: ONSKQGNSVYKJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8801408
• LogD (pH = 7.4): 0.0814343
• Log P: 3.5299597
• Molar Refractivity: 107.5054 cm^3
• Polarizability: 41.912056 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.95
• LOG S: -2.52
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6