N-[1-(3-phenylpropyl)piperidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 540112
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c28-22(21-25-24-20-13-5-2-6-16-27(20)21)23-19-12-8-15-26(17-19)14-7-11-18-9-3-1-4-10-18/h1,3-4,9-10,19H,2,5-8,11-17H2,(H,23,28)
• InChIKey: ZCOFYWNILHTXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-phenylpropyl)piperidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-[1-(3-phenylpropyl)piperidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.028817803
• LogD (pH = 7.4): 1.737656
• Log P: 2.7509785
• Molar Refractivity: 113.3149 cm^3
• Polarizability: 42.47683 Å^3
• Polar Surface Area: 63.05 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: 3.23
• LOG S: -4.74
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6