1-(2-methylphenyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-diazepane

• ChemBase ID: 594185
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCN(c3c(C)cccc3)CCC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCN(CC1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-18-7-2-3-8-20(18)24-13-6-14-25(16-15-24)21-17-19(9-10-23-21)22(27)26-11-4-5-12-26/h2-3,7-10,17H,4-6,11-16H2,1H3
• InChIKey: RVKRCBYGGJTMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.342131
• LogD (pH = 7.4): 3.4716263
• Log P: 3.4734855
• Molar Refractivity: 111.5112 cm^3
• Polarizability: 41.018406 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.17
• LOG S: -3.71
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3