N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 670078
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(C1CN(CCCc3ccccc3)CCC1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26(22(28)18-11-12-20-21(15-18)24-25-23-20)19-10-6-14-27(16-19)13-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,19H,5-6,9-10,13-14,16H2,1H3,(H,23,24,25)
• InChIKey: IWSNBVBQIMDWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0579405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5603074
• LogD (pH = 7.4): 2.2206051
• Log P: 2.6087356
• Molar Refractivity: 112.1288 cm^3
• Polarizability: 43.511272 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.64
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6