N-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-sulfonamide

• ChemBase ID: 570119
• Molecular Formular: C19H27N5O2S
• Molecular Mass: 389.51498
• Monoisotopic Mass: 389.18854613
• SMILES: S(=O)(=O)(N1CCC(c2n3c(nn2)CCCCC3)CC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCC(CC1)c1nnc2n1CCCCC2)NCc1ccccc1
• InChI: InChI=1S/C19H27N5O2S/c25-27(26,20-15-16-7-3-1-4-8-16)23-13-10-17(11-14-23)19-22-21-18-9-5-2-6-12-24(18)19/h1,3-4,7-8,17,20H,2,5-6,9-15H2
• InChIKey: NGEVGBDYCJJEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-sulfonamide
• Synonyms: N-benzyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1804191
• LogD (pH = 7.4): 1.1808205
• Log P: 1.1809237
• Molar Refractivity: 106.9869 cm^3
• Polarizability: 41.34528 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -3.14
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3