N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 425095
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c12C(C(=O)N(CC3CCN(CC3)C)CCc3ccccc3)CCCCn1nnn2
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C1CCCCn2c1nnn2)CCc1ccccc1
• InChI: InChI=1S/C22H32N6O/c1-26-14-10-19(11-15-26)17-27(16-12-18-7-3-2-4-8-18)22(29)20-9-5-6-13-28-21(20)23-24-25-28/h2-4,7-8,19-20H,5-6,9-17H2,1H3
• InChIKey: BKKPNWZAWLCZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.70927876
• LogD (pH = 7.4): 0.9052689
• Log P: 2.4675462
• Molar Refractivity: 127.6166 cm^3
• Polarizability: 43.8059 Å^3
• Polar Surface Area: 67.15 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: 1.81
• LOG S: -3.64
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6